2-[1-[[6-amino-5-(3,4-dimethoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]propyl]-3-cyclopropyl-6-fluoro-1,2-dihydroquinazolin-4-one

C27H30FN7O3 — CID 174336765

IUPAC2-[1-[[6-amino-5-(3,4-dimethoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]propyl]-3-cyclopropyl-6-fluoro-1,2-dihydroquinazolin-4-one
SMILES[H]/N=C(\c1ccc(OC)c(OC)c1)c1c(N)ncnc1NC(CC)C1Nc2ccc(F)cc2C(=O)N1C1CC1
InChIInChI=1S/C27H30FN7O3/c1-4-18(26-34-19-9-6-15(28)12-17(19)27(36)35(26)16-7-8-16)33-25-22(24(30)31-13-32-25)23(29)14-5-10-20(37-2)21(11-14)38-3/h5-6,9-13,16,18,26,29,34H,4,7-8H2,1-3H3,(H3,30,31,32,33)/b29-23+
InChIKeyMJWWQOMZXRZNOG-BYNJWEBRSA-N
MW519.58 g/mol
LogP3.88
Rot. Bonds9

About 2-[1-[[6-amino-5-(3,4-dimethoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]propyl]-3-cyclopropyl-6-fluoro-1,2-dihydroquinazolin-4-one

2-[1-[[6-amino-5-(3,4-dimethoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]propyl]-3-cyclopropyl-6-fluoro-1,2-dihydroquinazolin-4-one (PubChem CID 174336765) has the molecular formula C27H30FN7O3 and a molecular weight of 519.58 g/mol. Its IUPAC name is 2-[1-[[6-amino-5-(3,4-dimethoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]propyl]-3-cyclopropyl-6-fluoro-1,2-dihydroquinazolin-4-one.

Molecular Properties

Compound Name2-[1-[[6-amino-5-(3,4-dimethoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]propyl]-3-cyclopropyl-6-fluoro-1,2-dihydroquinazolin-4-one
PubChem CID174336765
Molecular FormulaC27H30FN7O3
Molecular Weight519.58 g/mol
Exact Mass519.24
IUPAC Name2-[1-[[6-amino-5-(3,4-dimethoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]propyl]-3-cyclopropyl-6-fluoro-1,2-dihydroquinazolin-4-one
SMILES[H]/N=C(\c1ccc(OC)c(OC)c1)c1c(N)ncnc1NC(CC)C1Nc2ccc(F)cc2C(=O)N1C1CC1
InChIInChI=1S/C27H30FN7O3/c1-4-18(26-34-19-9-6-15(28)12-17(19)27(36)35(26)16-7-8-16)33-25-22(24(30)31-13-32-25)23(29)14-5-10-20(37-2)21(11-14)38-3/h5-6,9-13,16,18,26,29,34H,4,7-8H2,1-3H3,(H3,30,31,32,33)/b29-23+
InChIKeyMJWWQOMZXRZNOG-BYNJWEBRSA-N
XLogP3.88
TPSA138.48 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.58
LogP ≤ 53.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[4-amino-6-[1-(3-cyclopropyl-6-fluoro-4-oxoquinazolin-2-yl)propylamino]pyrimidine-5-carboximidoyl]phenyl]acetamide
CID 146662667
tert-butyl 3-[[6-amino-5-[4-[[(5-fluoro-2-methoxybenzoyl)amino]methyl]benzenecarboximidoyl]pyrimidin-4-yl]amino]azetidine-1-carboxylate
CID 167227211
3-[[6-amino-5-[4-(4-fluorophenoxy)benzenecarboximidoyl]pyrimidin-4-yl]amino]piperidine-1-carbaldehyde
CID 144747008
5-[4-amino-6-(methylamino)pyrimidine-5-carboximidoyl]-2-fluorophenol
CID 122448670
5-(6-ethoxynaphthalene-2-carboximidoyl)-4-N-(2-methylpropyl)pyrimidine-4,6-diamine
CID 145130112
2-[(1S)-1-[[6-amino-5-[1-(oxetan-3-yl)pyrazole-4-carboximidoyl]pyrimidin-4-yl]amino]propyl]-3-(cyclopropylmethyl)-6-fluoroquinazolin-4-one
CID 170361298
4-N-(1-butan-2-ylpiperidin-4-yl)-5-[4-[4-(trifluoromethyl)phenoxy]benzenecarboximidoyl]pyrimidine-4,6-diamine
CID 170070694
4-N-(2-methoxy-5-phenylphenyl)-5-(naphthalene-2-carboximidoyl)pyrimidine-4,6-diamine
CID 145388019
3-[[6-amino-5-[3-methoxy-4-[(3-phenyl-1H-indole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium
CID 142967885
3-[[6-amino-5-[3-methoxy-4-[(1-prop-2-enylindole-2-carbonyl)amino]benzenecarboximidoyl]pyrimidin-4-yl]amino]pentylazanium
CID 142967867
methyl N-[6-[4-amino-6-(propan-2-ylamino)pyrimidine-5-carboximidoyl]-2,3-dihydro-1,2-benzoxazol-3-yl]carbamate
CID 129019222
1-[[6-amino-5-(6-cyclopropyloxynaphthalene-2-carboximidoyl)pyrimidin-4-yl]amino]-2-methylpropan-2-ol
CID 145130100

Frequently Asked Questions

What is the IUPAC name of 2-[1-[[6-amino-5-(3,4-dimethoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]propyl]-3-cyclopropyl-6-fluoro-1,2-dihydroquinazolin-4-one?
The IUPAC name of 2-[1-[[6-amino-5-(3,4-dimethoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]propyl]-3-cyclopropyl-6-fluoro-1,2-dihydroquinazolin-4-one (CID 174336765) is 2-[1-[[6-amino-5-(3,4-dimethoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]propyl]-3-cyclopropyl-6-fluoro-1,2-dihydroquinazolin-4-one.
What is the SMILES notation for 2-[1-[[6-amino-5-(3,4-dimethoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]propyl]-3-cyclopropyl-6-fluoro-1,2-dihydroquinazolin-4-one?
The canonical SMILES for 2-[1-[[6-amino-5-(3,4-dimethoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]propyl]-3-cyclopropyl-6-fluoro-1,2-dihydroquinazolin-4-one is [H]/N=C(\c1ccc(OC)c(OC)c1)c1c(N)ncnc1NC(CC)C1Nc2ccc(F)cc2C(=O)N1C1CC1.
What is the InChIKey of 2-[1-[[6-amino-5-(3,4-dimethoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]propyl]-3-cyclopropyl-6-fluoro-1,2-dihydroquinazolin-4-one?
The InChIKey is MJWWQOMZXRZNOG-BYNJWEBRSA-N. The full InChI is InChI=1S/C27H30FN7O3/c1-4-18(26-34-19-9-6-15(28)12-17(19)27(36)35(26)16-7-8-16)33-25-22(24(30)31-13-32-25)23(29)14-5-10-20(37-2)21(11-14)38-3/h5-6,9-13,16,18,26,29,34H,4,7-8H2,1-3H3,(H3,30,31,32,33)/b29-23+.
What are the key properties of 2-[1-[[6-amino-5-(3,4-dimethoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]propyl]-3-cyclopropyl-6-fluoro-1,2-dihydroquinazolin-4-one?
2-[1-[[6-amino-5-(3,4-dimethoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]propyl]-3-cyclopropyl-6-fluoro-1,2-dihydroquinazolin-4-one has a molecular weight of 519.58 g/mol, XLogP of 3.88, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[6-amino-5-(3,4-dimethoxybenzenecarboximidoyl)pyrimidin-4-yl]amino]propyl]-3-cyclopropyl-6-fluoro-1,2-dihydroquinazolin-4-one is sourced from PubChem (CID 174336765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).