1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-(2-phenylethyl)urea

C27H28N6O2 — CID 11340329

IUPAC1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-(2-phenylethyl)urea
SMILESNc1nc(N)c(-c2ccc(NC(=O)NCCc3ccccc3)cc2)c(COCc2ccccc2)n1
InChIInChI=1S/C27H28N6O2/c28-25-24(23(32-26(29)33-25)18-35-17-20-9-5-2-6-10-20)21-11-13-22(14-12-21)31-27(34)30-16-15-19-7-3-1-4-8-19/h1-14H,15-18H2,(H2,30,31,34)(H4,28,29,32,33)
InChIKeyLGGIVTCQXBEAOP-UHFFFAOYSA-N
MW468.56 g/mol
LogP4.39
Rot. Bonds9

About 1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-(2-phenylethyl)urea

1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-(2-phenylethyl)urea (PubChem CID 11340329) has the molecular formula C27H28N6O2 and a molecular weight of 468.56 g/mol. Its IUPAC name is 1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-(2-phenylethyl)urea.

Molecular Properties

Compound Name1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-(2-phenylethyl)urea
PubChem CID11340329
Molecular FormulaC27H28N6O2
Molecular Weight468.56 g/mol
Exact Mass468.23
IUPAC Name1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-(2-phenylethyl)urea
SMILESNc1nc(N)c(-c2ccc(NC(=O)NCCc3ccccc3)cc2)c(COCc2ccccc2)n1
InChIInChI=1S/C27H28N6O2/c28-25-24(23(32-26(29)33-25)18-35-17-20-9-5-2-6-10-20)21-11-13-22(14-12-21)31-27(34)30-16-15-19-7-3-1-4-8-19/h1-14H,15-18H2,(H2,30,31,34)(H4,28,29,32,33)
InChIKeyLGGIVTCQXBEAOP-UHFFFAOYSA-N
XLogP4.39
TPSA128.18 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.56
LogP ≤ 54.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(Benzyloxy)methyl]-5-(4-{[4-(methylsulfonyl)benzyl]amino}phenyl)pyrimidine-2,4-diamine
CID 11225576
6-[(Benzyloxy)methyl]-5-(4-{[(4-nitrophenyl)methyl]amino}phenyl)pyrimidine-2,4-diamine
CID 11340044
6-[(Benzyloxy)methyl]-5-(4-{[(4-nitrophenyl)amino]methyl}phenyl)pyrimidine-2,4-diamine
CID 11476589
2,4-Diaminopyrimidine derivative, 8d
CID 11519554
N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]cyclopropanecarboxamide
CID 11349789
Abbott 14c
CID 11441554
1-(4-{2,4-Diamino-6-[(benzyloxy)methyl]pyrimidin-5-yl}phenyl)-3-propan-2-ylurea
CID 11154001
4-{[(4-{2,4-Diamino-6-[(benzyloxy)methyl]pyrimidin-5-yl}phenyl)amino]methyl}benzonitrile
CID 11154823
6-[(Benzyloxy)methyl]-5-{4-[(2,2-dimethylpropyl)amino]phenyl}pyrimidine-2,4-diamine
CID 11176805
2,4-Diaminopyrimidine-based antagonist, 13c
CID 11211892
N-benzyl-N'-(4-{2,4-diamino-6-[(benzyloxy)methyl]pyrimidin-5-yl}phenyl)urea
CID 11248021
5-[4-(Benzylamino)phenyl]-6-[(benzyloxy)methyl]pyrimidine-2,4-diamine
CID 11281346

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-(2-phenylethyl)urea?
The IUPAC name of 1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-(2-phenylethyl)urea (CID 11340329) is 1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-(2-phenylethyl)urea.
What is the SMILES notation for 1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-(2-phenylethyl)urea?
The canonical SMILES for 1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-(2-phenylethyl)urea is Nc1nc(N)c(-c2ccc(NC(=O)NCCc3ccccc3)cc2)c(COCc2ccccc2)n1.
What is the InChIKey of 1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-(2-phenylethyl)urea?
The InChIKey is LGGIVTCQXBEAOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N6O2/c28-25-24(23(32-26(29)33-25)18-35-17-20-9-5-2-6-10-20)21-11-13-22(14-12-21)31-27(34)30-16-15-19-7-3-1-4-8-19/h1-14H,15-18H2,(H2,30,31,34)(H4,28,29,32,33).
What are the key properties of 1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-(2-phenylethyl)urea?
1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-(2-phenylethyl)urea has a molecular weight of 468.56 g/mol, XLogP of 4.39, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-3-(2-phenylethyl)urea is sourced from PubChem (CID 11340329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).