ethane;3-[3-(methylamino)but-3-enyl]-7-(2-methylcyclohexa-1,5-dien-1-yl)-5,6-dihydro-4H-quinazolin-2-amine;methylcyclopentane

C28H46N4 — CID 143181692

IUPACethane;3-[3-(methylamino)but-3-enyl]-7-(2-methylcyclohexa-1,5-dien-1-yl)-5,6-dihydro-4H-quinazolin-2-amine;methylcyclopentane
SMILESC=C(CCN1CC2=C(C=C(C3=C(C)CCC=C3)CC2)N=C1N)NC.CC.CC1CCCC1
InChIInChI=1S/C20H28N4.C6H12.C2H6/c1-14-6-4-5-7-18(14)16-8-9-17-13-24(11-10-15(2)22-3)20(21)23-19(17)12-16;1-6-4-2-3-5-6;1-2/h5,7,12,22H,2,4,6,8-11,13H2,1,3H3,(H2,21,23);6H,2-5H2,1H3;1-2H3
InChIKeyLORVHSLFOKLADV-UHFFFAOYSA-N
MW438.70 g/mol
LogP6.60
Rot. Bonds5

About ethane;3-[3-(methylamino)but-3-enyl]-7-(2-methylcyclohexa-1,5-dien-1-yl)-5,6-dihydro-4H-quinazolin-2-amine;methylcyclopentane

ethane;3-[3-(methylamino)but-3-enyl]-7-(2-methylcyclohexa-1,5-dien-1-yl)-5,6-dihydro-4H-quinazolin-2-amine;methylcyclopentane (PubChem CID 143181692) has the molecular formula C28H46N4 and a molecular weight of 438.70 g/mol. Its IUPAC name is ethane;3-[3-(methylamino)but-3-enyl]-7-(2-methylcyclohexa-1,5-dien-1-yl)-5,6-dihydro-4H-quinazolin-2-amine;methylcyclopentane.

Molecular Properties

Compound Nameethane;3-[3-(methylamino)but-3-enyl]-7-(2-methylcyclohexa-1,5-dien-1-yl)-5,6-dihydro-4H-quinazolin-2-amine;methylcyclopentane
PubChem CID143181692
Molecular FormulaC28H46N4
Molecular Weight438.70 g/mol
Exact Mass438.37
IUPAC Nameethane;3-[3-(methylamino)but-3-enyl]-7-(2-methylcyclohexa-1,5-dien-1-yl)-5,6-dihydro-4H-quinazolin-2-amine;methylcyclopentane
SMILESC=C(CCN1CC2=C(C=C(C3=C(C)CCC=C3)CC2)N=C1N)NC.CC.CC1CCCC1
InChIInChI=1S/C20H28N4.C6H12.C2H6/c1-14-6-4-5-7-18(14)16-8-9-17-13-24(11-10-15(2)22-3)20(21)23-19(17)12-16;1-6-4-2-3-5-6;1-2/h5,7,12,22H,2,4,6,8-11,13H2,1,3H3,(H2,21,23);6H,2-5H2,1H3;1-2H3
InChIKeyLORVHSLFOKLADV-UHFFFAOYSA-N
XLogP6.60
TPSA53.65 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.70
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-Propyl-5,6,6a,7-tetrahydroperimidin-2-amine
CID 89636909
N'-cyclohex-3-en-1-yl-N-[3-[4-(dimethylamino)cyclohexa-2,4-dien-1-yl]-1-(1,2,3,6-tetrahydropyridin-2-ylmethylamino)propyl]carbamimidoyl chloride
CID 126518376
N-[[4-[[[6-[2-(cyclohexen-1-yl)ethylamino]-4-methyl-3,4-dihydro-1H-pyrimidin-2-ylidene]amino]methyl]cyclohexa-2,4-dien-1-yl]methyl]-N'-cyclohexylpropane-1,3-diamine
CID 143378522
N-(3-cyclohexa-1,5-dien-1-yl-14-cyclohexa-2,4-dien-1-yl-11-ethyl-12-pentacyclo[11.8.0.02,10.04,9.016,21]henicosa-1(13),4(9),7,11,14,17-hexaenyl)-4-cyclohex-3-en-1-yl-N-(2-ethylcyclohexa-1,3-dien-1-yl)-1,4,4a,7,8,8a-hexahydroquinazolin-2-amine
CID 163672358
1-(4-Aminocyclohex-2-en-1-yl)-2-[6-(4-methylcyclohex-3-en-1-yl)-1,2-dihydropyridin-2-yl]guanidine
CID 173890090
2-N-(cyclohexylmethyl)-4-N-methyl-6,7-dihydroquinazoline-2,4-diamine
CID 142229396
2-N-(cyclohexylmethyl)-4-N-ethyl-4-N-methyl-6,7-dihydroquinazoline-2,4-diamine
CID 142230774
2-N-(cyclohexylmethyl)-4-N,4-N-diethyl-6H-cyclohepta[d]pyrimidine-2,4-diamine
CID 142231142
3-[3-(methylamino)but-3-enyl]-7-(2-methylcyclohexa-1,5-dien-1-yl)-5,6-dihydro-4H-quinazolin-2-amine
CID 143181693

Frequently Asked Questions

What is the IUPAC name of ethane;3-[3-(methylamino)but-3-enyl]-7-(2-methylcyclohexa-1,5-dien-1-yl)-5,6-dihydro-4H-quinazolin-2-amine;methylcyclopentane?
The IUPAC name of ethane;3-[3-(methylamino)but-3-enyl]-7-(2-methylcyclohexa-1,5-dien-1-yl)-5,6-dihydro-4H-quinazolin-2-amine;methylcyclopentane (CID 143181692) is ethane;3-[3-(methylamino)but-3-enyl]-7-(2-methylcyclohexa-1,5-dien-1-yl)-5,6-dihydro-4H-quinazolin-2-amine;methylcyclopentane.
What is the SMILES notation for ethane;3-[3-(methylamino)but-3-enyl]-7-(2-methylcyclohexa-1,5-dien-1-yl)-5,6-dihydro-4H-quinazolin-2-amine;methylcyclopentane?
The canonical SMILES for ethane;3-[3-(methylamino)but-3-enyl]-7-(2-methylcyclohexa-1,5-dien-1-yl)-5,6-dihydro-4H-quinazolin-2-amine;methylcyclopentane is C=C(CCN1CC2=C(C=C(C3=C(C)CCC=C3)CC2)N=C1N)NC.CC.CC1CCCC1.
What is the InChIKey of ethane;3-[3-(methylamino)but-3-enyl]-7-(2-methylcyclohexa-1,5-dien-1-yl)-5,6-dihydro-4H-quinazolin-2-amine;methylcyclopentane?
The InChIKey is LORVHSLFOKLADV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4.C6H12.C2H6/c1-14-6-4-5-7-18(14)16-8-9-17-13-24(11-10-15(2)22-3)20(21)23-19(17)12-16;1-6-4-2-3-5-6;1-2/h5,7,12,22H,2,4,6,8-11,13H2,1,3H3,(H2,21,23);6H,2-5H2,1H3;1-2H3.
What are the key properties of ethane;3-[3-(methylamino)but-3-enyl]-7-(2-methylcyclohexa-1,5-dien-1-yl)-5,6-dihydro-4H-quinazolin-2-amine;methylcyclopentane?
ethane;3-[3-(methylamino)but-3-enyl]-7-(2-methylcyclohexa-1,5-dien-1-yl)-5,6-dihydro-4H-quinazolin-2-amine;methylcyclopentane has a molecular weight of 438.70 g/mol, XLogP of 6.60, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-[3-(methylamino)but-3-enyl]-7-(2-methylcyclohexa-1,5-dien-1-yl)-5,6-dihydro-4H-quinazolin-2-amine;methylcyclopentane is sourced from PubChem (CID 143181692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).