2-N-[4-[3-[2-(4-cyclohex-2-en-1-yl-3-fluorocyclohexa-2,4-dien-1-yl)propyl]aziridin-2-yl]cyclohexyl]-4-N,4-N-dimethyl-6,7-dihydroquinazoline-2,4-diamine

C33H46FN5 — CID 142231270

IUPAC2-N-[4-[3-[2-(4-cyclohex-2-en-1-yl-3-fluorocyclohexa-2,4-dien-1-yl)propyl]aziridin-2-yl]cyclohexyl]-4-N,4-N-dimethyl-6,7-dihydroquinazoline-2,4-diamine
SMILESCC(CC1NC1C1CCC(Nc2nc(N(C)C)c3c(n2)=CCCC=3)CC1)C1C=C(F)C(C2C=CCCC2)=CC1
InChIInChI=1S/C33H46FN5/c1-21(24-15-18-26(28(34)20-24)22-9-5-4-6-10-22)19-30-31(36-30)23-13-16-25(17-14-23)35-33-37-29-12-8-7-11-27(29)32(38-33)39(2)3/h5,9,11-12,18,20-25,30-31,36H,4,6-8,10,13-17,19H2,1-3H3,(H,35,37)
InChIKeyUKWNMGSKLFHSIC-UHFFFAOYSA-N
MW531.76 g/mol
LogP5.39
Rot. Bonds8

About 2-N-[4-[3-[2-(4-cyclohex-2-en-1-yl-3-fluorocyclohexa-2,4-dien-1-yl)propyl]aziridin-2-yl]cyclohexyl]-4-N,4-N-dimethyl-6,7-dihydroquinazoline-2,4-diamine

2-N-[4-[3-[2-(4-cyclohex-2-en-1-yl-3-fluorocyclohexa-2,4-dien-1-yl)propyl]aziridin-2-yl]cyclohexyl]-4-N,4-N-dimethyl-6,7-dihydroquinazoline-2,4-diamine (PubChem CID 142231270) has the molecular formula C33H46FN5 and a molecular weight of 531.76 g/mol. Its IUPAC name is 2-N-[4-[3-[2-(4-cyclohex-2-en-1-yl-3-fluorocyclohexa-2,4-dien-1-yl)propyl]aziridin-2-yl]cyclohexyl]-4-N,4-N-dimethyl-6,7-dihydroquinazoline-2,4-diamine.

Molecular Properties

Compound Name2-N-[4-[3-[2-(4-cyclohex-2-en-1-yl-3-fluorocyclohexa-2,4-dien-1-yl)propyl]aziridin-2-yl]cyclohexyl]-4-N,4-N-dimethyl-6,7-dihydroquinazoline-2,4-diamine
PubChem CID142231270
Molecular FormulaC33H46FN5
Molecular Weight531.76 g/mol
Exact Mass531.37
IUPAC Name2-N-[4-[3-[2-(4-cyclohex-2-en-1-yl-3-fluorocyclohexa-2,4-dien-1-yl)propyl]aziridin-2-yl]cyclohexyl]-4-N,4-N-dimethyl-6,7-dihydroquinazoline-2,4-diamine
SMILESCC(CC1NC1C1CCC(Nc2nc(N(C)C)c3c(n2)=CCCC=3)CC1)C1C=C(F)C(C2C=CCCC2)=CC1
InChIInChI=1S/C33H46FN5/c1-21(24-15-18-26(28(34)20-24)22-9-5-4-6-10-22)19-30-31(36-30)23-13-16-25(17-14-23)35-33-37-29-12-8-7-11-27(29)32(38-33)39(2)3/h5,9,11-12,18,20-25,30-31,36H,4,6-8,10,13-17,19H2,1-3H3,(H,35,37)
InChIKeyUKWNMGSKLFHSIC-UHFFFAOYSA-N
XLogP5.39
TPSA62.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.76
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 2-N-[4-[3-[2-(4-cyclohex-2-en-1-yl-3-fluorocyclohexa-2,4-dien-1-yl)propyl]aziridin-2-yl]cyclohexyl]-4-N,4-N-dimethyl-6,7-dihydroquinazoline-2,4-diamine with MolForge

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Related Compounds

5-[5-(1,2,3,4,8a,9-hexahydrophenanthren-9-yl)-3-[6-[(1S)-2-bicyclo[3.1.0]hexa-3,5-dienyl]-2-cyclohex-2-en-1-yl-1,2-dihydropyridin-4-yl]cyclohex-2-en-1-yl]-2-methyl-1,4,5,6-tetrahydropyrimidine
CID 130180715
11-[3-[4-(1,8a-Dihydronaphthalen-2-yl)-2-(1,2,3,4,5,6-hexahydronaphthalen-2-yl)-1,2,3,4-tetrahydro-1,3,5-triazin-6-yl]cyclohexa-2,4-dien-1-yl]-11-azapentacyclo[10.8.0.02,10.03,7.015,20]icosa-1(12),7,9,15(20),18-pentaene
CID 146360714
4-cyclohexa-1,3-dien-1-yl-6-cyclohexa-1,5-dien-1-yl-2-[4-(2-cyclohexa-1,5-dien-1-yl-2,3-dihydro-1H-pyrrol-5-yl)-2-methyl-5-(3,4,5,6,7,8,9,10-octahydrophenanthren-9-yl)cyclohex-3-en-1-yl]-1,2,3,4-tetrahydro-1,3,5-triazine
CID 146647164
6-Cyclohexa-1,5-dien-1-yl-4-[3-(2-cyclohexa-1,3-dien-1-ylcyclohexa-1,5-dien-1-yl)-5-(6-cyclohex-2-en-1-yl-2-cyclohex-3-en-1-yl-1,2,3,4-tetrahydropyridin-3-yl)cyclohexa-1,3-dien-1-yl]-2-cyclohex-2-en-1-yl-1,2-dihydro-1,3,5-triazine
CID 176523055
4-Cyclohexa-1,5-dien-1-yl-2-(4-cyclohex-2-en-1-ylcyclohexa-2,4-dien-1-yl)-6-[4-cyclohex-3-en-1-yl-5-[2,6-di(cyclohexa-2,4-dien-1-yl)-1,2-dihydropyridin-3-yl]cyclohex-3-en-1-yl]-1,2-dihydro-1,3,5-triazine
CID 176523056
2-[5-[2-(3-Cyclohexa-2,4-dien-1-ylcyclohexa-1,5-dien-1-yl)-4-(5-cyclohex-3-en-1-ylcyclohexa-1,5-dien-1-yl)-1,2-dihydro-1,3,5-triazin-6-yl]-3-(6-methyl-1,2,3,4,7,8-hexahydroquinolin-2-yl)cyclohex-3-en-1-yl]-6-methyl-2,3,4,4a-tetrahydroquinoline
CID 176525366
4-N,4-N-dimethyl-2-N-[4-(2-methylbutyl)cyclohexyl]-6,7-dihydroquinazoline-2,4-diamine
CID 142230883

Frequently Asked Questions

What is the IUPAC name of 2-N-[4-[3-[2-(4-cyclohex-2-en-1-yl-3-fluorocyclohexa-2,4-dien-1-yl)propyl]aziridin-2-yl]cyclohexyl]-4-N,4-N-dimethyl-6,7-dihydroquinazoline-2,4-diamine?
The IUPAC name of 2-N-[4-[3-[2-(4-cyclohex-2-en-1-yl-3-fluorocyclohexa-2,4-dien-1-yl)propyl]aziridin-2-yl]cyclohexyl]-4-N,4-N-dimethyl-6,7-dihydroquinazoline-2,4-diamine (CID 142231270) is 2-N-[4-[3-[2-(4-cyclohex-2-en-1-yl-3-fluorocyclohexa-2,4-dien-1-yl)propyl]aziridin-2-yl]cyclohexyl]-4-N,4-N-dimethyl-6,7-dihydroquinazoline-2,4-diamine.
What is the SMILES notation for 2-N-[4-[3-[2-(4-cyclohex-2-en-1-yl-3-fluorocyclohexa-2,4-dien-1-yl)propyl]aziridin-2-yl]cyclohexyl]-4-N,4-N-dimethyl-6,7-dihydroquinazoline-2,4-diamine?
The canonical SMILES for 2-N-[4-[3-[2-(4-cyclohex-2-en-1-yl-3-fluorocyclohexa-2,4-dien-1-yl)propyl]aziridin-2-yl]cyclohexyl]-4-N,4-N-dimethyl-6,7-dihydroquinazoline-2,4-diamine is CC(CC1NC1C1CCC(Nc2nc(N(C)C)c3c(n2)=CCCC=3)CC1)C1C=C(F)C(C2C=CCCC2)=CC1.
What is the InChIKey of 2-N-[4-[3-[2-(4-cyclohex-2-en-1-yl-3-fluorocyclohexa-2,4-dien-1-yl)propyl]aziridin-2-yl]cyclohexyl]-4-N,4-N-dimethyl-6,7-dihydroquinazoline-2,4-diamine?
The InChIKey is UKWNMGSKLFHSIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H46FN5/c1-21(24-15-18-26(28(34)20-24)22-9-5-4-6-10-22)19-30-31(36-30)23-13-16-25(17-14-23)35-33-37-29-12-8-7-11-27(29)32(38-33)39(2)3/h5,9,11-12,18,20-25,30-31,36H,4,6-8,10,13-17,19H2,1-3H3,(H,35,37).
What are the key properties of 2-N-[4-[3-[2-(4-cyclohex-2-en-1-yl-3-fluorocyclohexa-2,4-dien-1-yl)propyl]aziridin-2-yl]cyclohexyl]-4-N,4-N-dimethyl-6,7-dihydroquinazoline-2,4-diamine?
2-N-[4-[3-[2-(4-cyclohex-2-en-1-yl-3-fluorocyclohexa-2,4-dien-1-yl)propyl]aziridin-2-yl]cyclohexyl]-4-N,4-N-dimethyl-6,7-dihydroquinazoline-2,4-diamine has a molecular weight of 531.76 g/mol, XLogP of 5.39, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[4-[3-[2-(4-cyclohex-2-en-1-yl-3-fluorocyclohexa-2,4-dien-1-yl)propyl]aziridin-2-yl]cyclohexyl]-4-N,4-N-dimethyl-6,7-dihydroquinazoline-2,4-diamine is sourced from PubChem (CID 142231270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).