3-butyl-5-(3,4-dimethoxyphenyl)-4-imino-8,8-dimethyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-6-one

C25H31N3O4 — CID 3976342

IUPAC3-butyl-5-(3,4-dimethoxyphenyl)-4-imino-8,8-dimethyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-6-one
SMILES[H]/N=c1/c2c(ncn1CCCC)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H31N3O4/c1-6-7-10-28-14-27-24-22(23(28)26)20(15-8-9-17(30-4)18(11-15)31-5)21-16(29)12-25(2,3)13-19(21)32-24/h8-9,11,14,20,26H,6-7,10,12-13H2,1-5H3/b26-23-
InChIKeyHQNIWZHNBFWAOC-RWEWTDSWSA-N
MW437.54 g/mol
LogP4.35
Rot. Bonds6

About 3-butyl-5-(3,4-dimethoxyphenyl)-4-imino-8,8-dimethyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-6-one

3-butyl-5-(3,4-dimethoxyphenyl)-4-imino-8,8-dimethyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-6-one (PubChem CID 3976342) has the molecular formula C25H31N3O4 and a molecular weight of 437.54 g/mol. Its IUPAC name is 3-butyl-5-(3,4-dimethoxyphenyl)-4-imino-8,8-dimethyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-6-one.

Molecular Properties

Compound Name3-butyl-5-(3,4-dimethoxyphenyl)-4-imino-8,8-dimethyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-6-one
PubChem CID3976342
Molecular FormulaC25H31N3O4
Molecular Weight437.54 g/mol
Exact Mass437.23
IUPAC Name3-butyl-5-(3,4-dimethoxyphenyl)-4-imino-8,8-dimethyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-6-one
SMILES[H]/N=c1/c2c(ncn1CCCC)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OC)c(OC)c1
InChIInChI=1S/C25H31N3O4/c1-6-7-10-28-14-27-24-22(23(28)26)20(15-8-9-17(30-4)18(11-15)31-5)21-16(29)12-25(2,3)13-19(21)32-24/h8-9,11,14,20,26H,6-7,10,12-13H2,1-5H3/b26-23-
InChIKeyHQNIWZHNBFWAOC-RWEWTDSWSA-N
XLogP4.35
TPSA86.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 3-butyl-5-(3,4-dimethoxyphenyl)-4-imino-8,8-dimethyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-6-one with MolForge

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Related Compounds

(5S)-3-benzyl-4-imino-8,8-dimethyl-5-phenyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-6-one
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(9R)-9-(3,4-dimethoxyphenyl)-13-(2-methoxyphenyl)-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
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(9R)-9-(3,4-dimethoxyphenyl)-13-(4-fluorophenyl)-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 2022029
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CID 2007959
(9R)-9-(3,4-dimethoxyphenyl)-5,5-dimethyl-13-[(4-methylphenoxy)methyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 2019192
13-[(4-chlorophenoxy)methyl]-9-(3,4-dimethoxyphenyl)-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 4654182
(9S)-9-(3,4-dimethoxyphenyl)-13-(3-hydroxynaphthalen-2-yl)-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
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(9S)-9-(3,4-dimethoxyphenyl)-13-[(2,6-dimethylphenoxy)methyl]-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
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CID 4977354
(9R)-13-(2,4-dichlorophenyl)-9-(3,4-dimethoxyphenyl)-5,5-dimethyl-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 1402484
9-(3,4-dimethoxyphenyl)-5,5-dimethyl-13-[[(E)-1-thiophen-2-ylethylideneamino]oxymethyl]-2-oxa-12,14,15,17-tetrazatetracyclo[8.7.0.03,8.011,15]heptadeca-1(10),3(8),11,13,16-pentaen-7-one
CID 44664688

Frequently Asked Questions

What is the IUPAC name of 3-butyl-5-(3,4-dimethoxyphenyl)-4-imino-8,8-dimethyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-6-one?
The IUPAC name of 3-butyl-5-(3,4-dimethoxyphenyl)-4-imino-8,8-dimethyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-6-one (CID 3976342) is 3-butyl-5-(3,4-dimethoxyphenyl)-4-imino-8,8-dimethyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-6-one.
What is the SMILES notation for 3-butyl-5-(3,4-dimethoxyphenyl)-4-imino-8,8-dimethyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-6-one?
The canonical SMILES for 3-butyl-5-(3,4-dimethoxyphenyl)-4-imino-8,8-dimethyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-6-one is [H]/N=c1/c2c(ncn1CCCC)OC1=C(C(=O)CC(C)(C)C1)C2c1ccc(OC)c(OC)c1.
What is the InChIKey of 3-butyl-5-(3,4-dimethoxyphenyl)-4-imino-8,8-dimethyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-6-one?
The InChIKey is HQNIWZHNBFWAOC-RWEWTDSWSA-N. The full InChI is InChI=1S/C25H31N3O4/c1-6-7-10-28-14-27-24-22(23(28)26)20(15-8-9-17(30-4)18(11-15)31-5)21-16(29)12-25(2,3)13-19(21)32-24/h8-9,11,14,20,26H,6-7,10,12-13H2,1-5H3/b26-23-.
What are the key properties of 3-butyl-5-(3,4-dimethoxyphenyl)-4-imino-8,8-dimethyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-6-one?
3-butyl-5-(3,4-dimethoxyphenyl)-4-imino-8,8-dimethyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-6-one has a molecular weight of 437.54 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-5-(3,4-dimethoxyphenyl)-4-imino-8,8-dimethyl-7,9-dihydro-5H-chromeno[2,3-d]pyrimidin-6-one is sourced from PubChem (CID 3976342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).