1-(4-methoxyphenyl)-6-propyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione

C16H21N4O3+ — CID 7680471

IUPAC1-(4-methoxyphenyl)-6-propyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
SMILESCCC[NH+]1CNc2c(c(=O)[nH]c(=O)n2-c2ccc(OC)cc2)C1
InChIInChI=1S/C16H20N4O3/c1-3-8-19-9-13-14(17-10-19)20(16(22)18-15(13)21)11-4-6-12(23-2)7-5-11/h4-7,17H,3,8-10H2,1-2H3,(H,18,21,22)/p+1
InChIKeyMHIJBYYFNPCOCT-UHFFFAOYSA-O
MW317.37 g/mol
LogP-0.29
Rot. Bonds4

About 1-(4-methoxyphenyl)-6-propyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione

1-(4-methoxyphenyl)-6-propyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione (PubChem CID 7680471) has the molecular formula C16H21N4O3+ and a molecular weight of 317.37 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-6-propyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-6-propyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
PubChem CID7680471
Molecular FormulaC16H21N4O3+
Molecular Weight317.37 g/mol
Exact Mass317.16
IUPAC Name1-(4-methoxyphenyl)-6-propyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
SMILESCCC[NH+]1CNc2c(c(=O)[nH]c(=O)n2-c2ccc(OC)cc2)C1
InChIInChI=1S/C16H20N4O3/c1-3-8-19-9-13-14(17-10-19)20(16(22)18-15(13)21)11-4-6-12(23-2)7-5-11/h4-7,17H,3,8-10H2,1-2H3,(H,18,21,22)/p+1
InChIKeyMHIJBYYFNPCOCT-UHFFFAOYSA-O
XLogP-0.29
TPSA80.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.37
LogP ≤ 5-0.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-(4-methoxyphenyl)-6-propyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione with MolForge

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Related Compounds

6-butyl-1-(4-methoxyphenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 7647807
6-benzyl-1-(4-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 7692599
6-[(2R)-butan-2-yl]-1-(4-chlorophenyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 7692733
1-(3-chlorophenyl)-6-(2-phenylethyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 7677213
1-(3,4-dimethylphenyl)-6-(furan-2-ylmethyl)-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 7710458
1-(4-chlorophenyl)-6-cyclohexyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione
CID 7647863
5-fluoro-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
CID 112598223
1-(2-methylprop-2-enyl)-6-propyl-2-sulfanylidene-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-4-one
CID 7305692
1-(4-methoxyphenyl)-6-methylpyrimidine-2,4-dione
CID 6457804
7-methoxy-3-(4-methoxyphenyl)-1H-quinazoline-2,4-dione
CID 117261702
5-(N-hexyl-C-methylcarbonimidoyl)-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
CID 3769455
5-[N-(2,5-dimethoxyphenyl)-C-ethylcarbonimidoyl]-6-hydroxy-1-(4-methoxyphenyl)pyrimidine-2,4-dione
CID 4311680

Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-6-propyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
The IUPAC name of 1-(4-methoxyphenyl)-6-propyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione (CID 7680471) is 1-(4-methoxyphenyl)-6-propyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione.
What is the SMILES notation for 1-(4-methoxyphenyl)-6-propyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
The canonical SMILES for 1-(4-methoxyphenyl)-6-propyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione is CCC[NH+]1CNc2c(c(=O)[nH]c(=O)n2-c2ccc(OC)cc2)C1.
What is the InChIKey of 1-(4-methoxyphenyl)-6-propyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
The InChIKey is MHIJBYYFNPCOCT-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H20N4O3/c1-3-8-19-9-13-14(17-10-19)20(16(22)18-15(13)21)11-4-6-12(23-2)7-5-11/h4-7,17H,3,8-10H2,1-2H3,(H,18,21,22)/p+1.
What are the key properties of 1-(4-methoxyphenyl)-6-propyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione?
1-(4-methoxyphenyl)-6-propyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione has a molecular weight of 317.37 g/mol, XLogP of -0.29, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-6-propyl-5,6,7,8-tetrahydropyrimido[4,5-d]pyrimidin-6-ium-2,4-dione is sourced from PubChem (CID 7680471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).