[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]urea

C14H17N5O4 — CID 151561300

IUPAC[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]urea
SMILESCOc1cc(Nc2nccc(NC(N)=O)n2)cc(OC)c1OC
InChIInChI=1S/C14H17N5O4/c1-21-9-6-8(7-10(22-2)12(9)23-3)17-14-16-5-4-11(19-14)18-13(15)20/h4-7H,1-3H3,(H4,15,16,17,18,19,20)
InChIKeyQCNDSHOWOSBGDZ-UHFFFAOYSA-N
MW319.32 g/mol
LogP1.74
Rot. Bonds6

About [2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]urea

[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]urea (PubChem CID 151561300) has the molecular formula C14H17N5O4 and a molecular weight of 319.32 g/mol. Its IUPAC name is [2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]urea.

Molecular Properties

Compound Name[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]urea
PubChem CID151561300
Molecular FormulaC14H17N5O4
Molecular Weight319.32 g/mol
Exact Mass319.13
IUPAC Name[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]urea
SMILESCOc1cc(Nc2nccc(NC(N)=O)n2)cc(OC)c1OC
InChIInChI=1S/C14H17N5O4/c1-21-9-6-8(7-10(22-2)12(9)23-3)17-14-16-5-4-11(19-14)18-13(15)20/h4-7H,1-3H3,(H4,15,16,17,18,19,20)
InChIKeyQCNDSHOWOSBGDZ-UHFFFAOYSA-N
XLogP1.74
TPSA120.62 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.32
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-N-[(4-methoxyphenyl)methyl]-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 112892502
2-N-[4-(trifluoromethyl)phenyl]-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 117091406
4-N-(3,4,5-trimethoxyphenyl)-2-N-(2,4,6-trimethylphenyl)pyrimidine-2,4-diamine
CID 112903224
4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]phenol
CID 135815278
2-N-(2-chlorophenyl)-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 112903653
1-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112888949
2-N-cyclopentyl-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 112884414
N-[4-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]sulfanylphenyl]prop-2-enamide
CID 59491455
2-N-(2-ethyl-6-methylphenyl)-4-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 112903070
4-[6-(dimethylamino)-3-pyridinyl]-N-(3,4,5-trimethoxyphenyl)pyrimidin-2-amine
CID 69231092
4-N-methyl-4-N-phenyl-2-N-(3,4,5-trimethoxyphenyl)pyrimidine-2,4-diamine
CID 112902093
5-[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]-1,3-thiazol-2-amine
CID 87365127

Frequently Asked Questions

What is the IUPAC name of [2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]urea?
The IUPAC name of [2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]urea (CID 151561300) is [2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]urea.
What is the SMILES notation for [2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]urea?
The canonical SMILES for [2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]urea is COc1cc(Nc2nccc(NC(N)=O)n2)cc(OC)c1OC.
What is the InChIKey of [2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]urea?
The InChIKey is QCNDSHOWOSBGDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O4/c1-21-9-6-8(7-10(22-2)12(9)23-3)17-14-16-5-4-11(19-14)18-13(15)20/h4-7H,1-3H3,(H4,15,16,17,18,19,20).
What are the key properties of [2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]urea?
[2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]urea has a molecular weight of 319.32 g/mol, XLogP of 1.74, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4,5-trimethoxyanilino)pyrimidin-4-yl]urea is sourced from PubChem (CID 151561300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).