6-N-[3-(7,9-diazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)propyl]-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidine-2,6-diamine

C22H26N6 — CID 118568228

IUPAC6-N-[3-(7,9-diazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)propyl]-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidine-2,6-diamine
SMILESCc1cccc(C2C=C(NCCCC3n4c5ccccc5n43)NC(N)=N2)c1C
InChIInChI=1S/C22H26N6/c1-14-7-5-8-16(15(14)2)17-13-20(26-22(23)25-17)24-12-6-11-21-27-18-9-3-4-10-19(18)28(21)27/h3-5,7-10,13,17,21,24H,6,11-12H2,1-2H3,(H3,23,25,26)
InChIKeyIHXOHSAGSLSXAR-UHFFFAOYSA-N
MW374.49 g/mol
LogP3.29
Rot. Bonds6

About 6-N-[3-(7,9-diazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)propyl]-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidine-2,6-diamine

6-N-[3-(7,9-diazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)propyl]-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidine-2,6-diamine (PubChem CID 118568228) has the molecular formula C22H26N6 and a molecular weight of 374.49 g/mol. Its IUPAC name is 6-N-[3-(7,9-diazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)propyl]-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidine-2,6-diamine.

Molecular Properties

Compound Name6-N-[3-(7,9-diazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)propyl]-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidine-2,6-diamine
PubChem CID118568228
Molecular FormulaC22H26N6
Molecular Weight374.49 g/mol
Exact Mass374.22
IUPAC Name6-N-[3-(7,9-diazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)propyl]-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidine-2,6-diamine
SMILESCc1cccc(C2C=C(NCCCC3n4c5ccccc5n43)NC(N)=N2)c1C
InChIInChI=1S/C22H26N6/c1-14-7-5-8-16(15(14)2)17-13-20(26-22(23)25-17)24-12-6-11-21-27-18-9-3-4-10-19(18)28(21)27/h3-5,7-10,13,17,21,24H,6,11-12H2,1-2H3,(H3,23,25,26)
InChIKeyIHXOHSAGSLSXAR-UHFFFAOYSA-N
XLogP3.29
TPSA72.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.49
LogP ≤ 53.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 6-N-[3-(7,9-diazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)propyl]-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidine-2,6-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N-[3-(7,9-diazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)propyl]-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidine-2,6-diamine?
The IUPAC name of 6-N-[3-(7,9-diazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)propyl]-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidine-2,6-diamine (CID 118568228) is 6-N-[3-(7,9-diazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)propyl]-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidine-2,6-diamine.
What is the SMILES notation for 6-N-[3-(7,9-diazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)propyl]-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidine-2,6-diamine?
The canonical SMILES for 6-N-[3-(7,9-diazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)propyl]-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidine-2,6-diamine is Cc1cccc(C2C=C(NCCCC3n4c5ccccc5n43)NC(N)=N2)c1C.
What is the InChIKey of 6-N-[3-(7,9-diazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)propyl]-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidine-2,6-diamine?
The InChIKey is IHXOHSAGSLSXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6/c1-14-7-5-8-16(15(14)2)17-13-20(26-22(23)25-17)24-12-6-11-21-27-18-9-3-4-10-19(18)28(21)27/h3-5,7-10,13,17,21,24H,6,11-12H2,1-2H3,(H3,23,25,26).
What are the key properties of 6-N-[3-(7,9-diazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)propyl]-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidine-2,6-diamine?
6-N-[3-(7,9-diazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)propyl]-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidine-2,6-diamine has a molecular weight of 374.49 g/mol, XLogP of 3.29, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[3-(7,9-diazatricyclo[4.3.0.07,9]nona-1,3,5-trien-8-yl)propyl]-4-(2,3-dimethylphenyl)-1,4-dihydropyrimidine-2,6-diamine is sourced from PubChem (CID 118568228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).