1-(3,5-dimethoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)guanidine

C17H21N5O3 — CID 135463217

IUPAC1-(3,5-dimethoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)guanidine
SMILESCOc1cc(N/C(N)=N\c2nc3c(c(=O)[nH]2)CCCC3)cc(OC)c1
InChIInChI=1S/C17H21N5O3/c1-24-11-7-10(8-12(9-11)25-2)19-16(18)22-17-20-14-6-4-3-5-13(14)15(23)21-17/h7-9H,3-6H2,1-2H3,(H4,18,19,20,21,22,23)
InChIKeyUZYSHUUQCZKCDH-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.72
Rot. Bonds4

About 1-(3,5-dimethoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)guanidine

1-(3,5-dimethoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)guanidine (PubChem CID 135463217) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 1-(3,5-dimethoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)guanidine.

Molecular Properties

Compound Name1-(3,5-dimethoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)guanidine
PubChem CID135463217
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name1-(3,5-dimethoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)guanidine
SMILESCOc1cc(N/C(N)=N\c2nc3c(c(=O)[nH]2)CCCC3)cc(OC)c1
InChIInChI=1S/C17H21N5O3/c1-24-11-7-10(8-12(9-11)25-2)19-16(18)22-17-20-14-6-4-3-5-13(14)15(23)21-17/h7-9H,3-6H2,1-2H3,(H4,18,19,20,21,22,23)
InChIKeyUZYSHUUQCZKCDH-UHFFFAOYSA-N
XLogP1.72
TPSA114.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-(3,5-dimethoxyphenyl)-2-(4,5-dimethyl-6-oxo-1H-pyrimidin-2-yl)guanidine
CID 135883205
1-(2-methoxyphenyl)-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)guanidine
CID 135645184
1-(4-methylphenyl)-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)guanidine
CID 135883195
1-(4-ethoxyphenyl)-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)guanidine
CID 137296745
1-(2,4-dimethylphenyl)-2-(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)guanidine
CID 135645093
N-(3,5-dimethoxyphenyl)-2-[(4-oxo-3,5,6,7-tetrahydrocyclopenta[d]pyrimidin-2-yl)sulfanyl]acetamide
CID 135399322
ethyl 2-[2-[(E)-[amino-(3,5-dimethoxyanilino)methylidene]amino]-6-oxo-1H-pyrimidin-4-yl]acetate
CID 135602302
1-(3-methoxyphenyl)-2-(4-methyl-6-oxo-1H-pyrimidin-2-yl)guanidine
CID 135513481
2-methoxy-5,6,7,8-tetrahydro-3H-quinazolin-4-one
CID 135995422
2-[4-(methoxymethyl)-6-oxo-1H-pyrimidin-2-yl]-1-(4-methoxyphenyl)guanidine
CID 135630390
(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)urea
CID 135743939
4-methyl-N-[(Z)-N-(3-methylphenyl)-N'-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)carbamimidoyl]benzamide
CID 135515813

Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dimethoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)guanidine?
The IUPAC name of 1-(3,5-dimethoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)guanidine (CID 135463217) is 1-(3,5-dimethoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)guanidine.
What is the SMILES notation for 1-(3,5-dimethoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)guanidine?
The canonical SMILES for 1-(3,5-dimethoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)guanidine is COc1cc(N/C(N)=N\c2nc3c(c(=O)[nH]2)CCCC3)cc(OC)c1.
What is the InChIKey of 1-(3,5-dimethoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)guanidine?
The InChIKey is UZYSHUUQCZKCDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-24-11-7-10(8-12(9-11)25-2)19-16(18)22-17-20-14-6-4-3-5-13(14)15(23)21-17/h7-9H,3-6H2,1-2H3,(H4,18,19,20,21,22,23).
What are the key properties of 1-(3,5-dimethoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)guanidine?
1-(3,5-dimethoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)guanidine has a molecular weight of 343.39 g/mol, XLogP of 1.72, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dimethoxyphenyl)-2-(4-oxo-5,6,7,8-tetrahydro-3H-quinazolin-2-yl)guanidine is sourced from PubChem (CID 135463217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).