2,4-diamino-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidin-6-one

C14H18N4O4 — CID 135956782

IUPAC2,4-diamino-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidin-6-one
SMILESCOc1cc(Cc2c(N)nc(N)[nH]c2=O)cc(OC)c1OC
InChIInChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19)
InChIKeyFYJKTYLNKCUCLP-UHFFFAOYSA-N
MW306.32 g/mol
LogP0.55
Rot. Bonds5

About 2,4-diamino-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidin-6-one

2,4-diamino-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidin-6-one (PubChem CID 135956782) has the molecular formula C14H18N4O4 and a molecular weight of 306.32 g/mol. Its IUPAC name is 2,4-diamino-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2,4-diamino-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidin-6-one
PubChem CID135956782
Molecular FormulaC14H18N4O4
Molecular Weight306.32 g/mol
Exact Mass306.13
IUPAC Name2,4-diamino-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidin-6-one
SMILESCOc1cc(Cc2c(N)nc(N)[nH]c2=O)cc(OC)c1OC
InChIInChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19)
InChIKeyFYJKTYLNKCUCLP-UHFFFAOYSA-N
XLogP0.55
TPSA125.48 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.32
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-amino-5-[3-methoxy-4-(prop-2-en-1-yloxy)phenyl]-3H,4H,5H,6H,7H,8H-pyrido[2,3-d]pyrimidine-4,7-dione
CID 135511602
1H-Pyrimido(4,5-c)-1,2-diazepine-3-carboxylic acid, 6,7-dihydro-8-amino-1-methyl-6-oxo-5-(3,4,5-trimethoxyphenyl)-, methyl ester
CID 135770247
2-amino-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidin-4-one
CID 597783
2-Amino-5-(4-methoxy-3-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 138505634
2-Amino-5-(3-ethoxy-4-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 138505639
2-Amino-5-(3-methoxy-4-propoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 138505644
2-Amino-5-(3,4-diethoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 138505646
2-Amino-5-(4-ethoxy-3-methoxyphenyl)-3,5,6,8-tetrahydropyrido[2,3-d]pyrimidine-4,7-dione
CID 142550465
7-methyl-4-(3,4,5-trimethoxyphenyl)-3,4-dihydro-2H-dipyrido[1,2-a:3',2'-e]pyrimidine-2,5(1H)-dione
CID 5296669
5,5'-[(3,4,5-trimethoxyphenyl)methylene]bis[6-hydroxy-2-(methylthio)-4(3H)-pyrimidinone]
CID 2929973
13-Sulfanylidene-9-(3,4,5-trimethoxyphenyl)-2-oxa-4,6,12,14-tetrazatricyclo[8.4.0.03,8]tetradeca-1(10),3(8),4-triene-7,11-dione
CID 56970983
2,4-diamino-5-[(4-hydroxy-3,5-dimethoxyphenyl)methyl]-1H-pyrimidin-6-one
CID 136054599

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidin-6-one?
The IUPAC name of 2,4-diamino-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidin-6-one (CID 135956782) is 2,4-diamino-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2,4-diamino-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2,4-diamino-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidin-6-one is COc1cc(Cc2c(N)nc(N)[nH]c2=O)cc(OC)c1OC.
What is the InChIKey of 2,4-diamino-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidin-6-one?
The InChIKey is FYJKTYLNKCUCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N4O4/c1-20-9-5-7(6-10(21-2)11(9)22-3)4-8-12(15)17-14(16)18-13(8)19/h5-6H,4H2,1-3H3,(H5,15,16,17,18,19).
What are the key properties of 2,4-diamino-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidin-6-one?
2,4-diamino-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidin-6-one has a molecular weight of 306.32 g/mol, XLogP of 0.55, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-5-[(3,4,5-trimethoxyphenyl)methyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135956782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).