N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]cyclopropanecarboxamide

C22H23N5O2 — CID 11349789

IUPACN-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]cyclopropanecarboxamide
SMILESNc1nc(N)c(-c2ccc(NC(=O)C3CC3)cc2)c(COCc2ccccc2)n1
InChIInChI=1S/C22H23N5O2/c23-20-19(15-8-10-17(11-9-15)25-21(28)16-6-7-16)18(26-22(24)27-20)13-29-12-14-4-2-1-3-5-14/h1-5,8-11,16H,6-7,12-13H2,(H,25,28)(H4,23,24,26,27)
InChIKeyATKRWWYTIGCNEA-UHFFFAOYSA-N
MW389.46 g/mol
LogP3.37
Rot. Bonds7

About N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]cyclopropanecarboxamide

N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]cyclopropanecarboxamide (PubChem CID 11349789) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]cyclopropanecarboxamide
PubChem CID11349789
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC NameN-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]cyclopropanecarboxamide
SMILESNc1nc(N)c(-c2ccc(NC(=O)C3CC3)cc2)c(COCc2ccccc2)n1
InChIInChI=1S/C22H23N5O2/c23-20-19(15-8-10-17(11-9-15)25-21(28)16-6-7-16)18(26-22(24)27-20)13-29-12-14-4-2-1-3-5-14/h1-5,8-11,16H,6-7,12-13H2,(H,25,28)(H4,23,24,26,27)
InChIKeyATKRWWYTIGCNEA-UHFFFAOYSA-N
XLogP3.37
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 53.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

6-[(Benzyloxy)methyl]-5-(4-{[(4-nitrophenyl)methyl]amino}phenyl)pyrimidine-2,4-diamine
CID 11340044
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
N-(4-{2,4-diamino-6-[(benzyloxy)methyl]pyrimidin-5-yl}phenyl)-2-(thiophen-3-yl)acetamide
CID 11178309
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
2,4-Diaminopyrimidine-based antagonist, 13b
CID 11314908
6-[(Benzyloxy)methyl]-5-{4-[(pyridin-4-ylmethyl)amino]phenyl}pyrimidine-2,4-diamine
CID 11327400
3-(4-{2,4-Diamino-6-[(benzyloxy)methyl]pyrimidin-5-yl}phenyl)-1-(2-phenylethyl)urea
CID 11340329
3-(4-{2,4-Diamino-6-[(benzyloxy)methyl]pyrimidin-5-yl}phenyl)-1-(1-phenylethyl)urea
CID 11351838

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]cyclopropanecarboxamide (CID 11349789) is N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]cyclopropanecarboxamide is Nc1nc(N)c(-c2ccc(NC(=O)C3CC3)cc2)c(COCc2ccccc2)n1.
What is the InChIKey of N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]cyclopropanecarboxamide?
The InChIKey is ATKRWWYTIGCNEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O2/c23-20-19(15-8-10-17(11-9-15)25-21(28)16-6-7-16)18(26-22(24)27-20)13-29-12-14-4-2-1-3-5-14/h1-5,8-11,16H,6-7,12-13H2,(H,25,28)(H4,23,24,26,27).
What are the key properties of N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]cyclopropanecarboxamide?
N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]cyclopropanecarboxamide has a molecular weight of 389.46 g/mol, XLogP of 3.37, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 11349789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).