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

C27H27N5O3 — CID 11178863

IUPACN-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-2-phenylmethoxyacetamide
SMILESNc1nc(N)c(-c2ccc(NC(=O)COCc3ccccc3)cc2)c(COCc2ccccc2)n1
InChIInChI=1S/C27H27N5O3/c28-26-25(23(31-27(29)32-26)17-34-15-19-7-3-1-4-8-19)21-11-13-22(14-12-21)30-24(33)18-35-16-20-9-5-2-6-10-20/h1-14H,15-18H2,(H,30,33)(H4,28,29,31,32)
InChIKeyQQEMUWOSBYJQGI-UHFFFAOYSA-N
MW469.55 g/mol
LogP4.18
Rot. Bonds10

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

N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-2-phenylmethoxyacetamide (PubChem CID 11178863) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-2-phenylmethoxyacetamide.

Molecular Properties

Compound NameN-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-2-phenylmethoxyacetamide
PubChem CID11178863
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC NameN-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-2-phenylmethoxyacetamide
SMILESNc1nc(N)c(-c2ccc(NC(=O)COCc3ccccc3)cc2)c(COCc2ccccc2)n1
InChIInChI=1S/C27H27N5O3/c28-26-25(23(31-27(29)32-26)17-34-15-19-7-3-1-4-8-19)21-11-13-22(14-12-21)30-24(33)18-35-16-20-9-5-2-6-10-20/h1-14H,15-18H2,(H,30,33)(H4,28,29,31,32)
InChIKeyQQEMUWOSBYJQGI-UHFFFAOYSA-N
XLogP4.18
TPSA125.38 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 54.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-2-pyridin-3-ylacetamide
CID 11846799
4-chloro-N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]benzamide
CID 11155398
5-[4-(aminomethyl)phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine
CID 11660043
N-phenyl-2-phenylmethoxyacetamide
CID 15220156
5-[4-(1H-imidazol-2-ylmethylamino)phenyl]-6-(phenylmethoxymethyl)pyrimidine-2,4-diamine
CID 11773987
N-[4-(hydroxymethyl)phenyl]-2-phenylmethoxyacetamide
CID 64795067
4-[(2-phenylmethoxyacetyl)amino]benzoic acid
CID 14054017
N-[4-[[2-methyl-6-(4-methylanilino)pyrimidin-4-yl]amino]phenyl]-2-phenylmethoxyacetamide
CID 122297755
N-[4-[2,4-bis[amino(carbamoyl)amino]-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]propanamide
CID 174593234
(2-methoxy-2-oxoethyl) 4-[(2-phenylmethoxyacetyl)amino]benzoate
CID 24772586
2-phenylmethoxy-N-(1H-pyrazol-4-yl)acetamide
CID 43429566
2-morpholin-4-yl-N-[4-[(2-phenylmethoxyacetyl)amino]phenyl]acetamide
CID 55505106

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-2-phenylmethoxyacetamide?
The IUPAC name of N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-2-phenylmethoxyacetamide (CID 11178863) is N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-2-phenylmethoxyacetamide.
What is the SMILES notation for N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-2-phenylmethoxyacetamide?
The canonical SMILES for N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-2-phenylmethoxyacetamide is Nc1nc(N)c(-c2ccc(NC(=O)COCc3ccccc3)cc2)c(COCc2ccccc2)n1.
What is the InChIKey of N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-2-phenylmethoxyacetamide?
The InChIKey is QQEMUWOSBYJQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3/c28-26-25(23(31-27(29)32-26)17-34-15-19-7-3-1-4-8-19)21-11-13-22(14-12-21)30-24(33)18-35-16-20-9-5-2-6-10-20/h1-14H,15-18H2,(H,30,33)(H4,28,29,31,32).
What are the key properties of N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-2-phenylmethoxyacetamide?
N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-2-phenylmethoxyacetamide has a molecular weight of 469.55 g/mol, XLogP of 4.18, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-2-phenylmethoxyacetamide is sourced from PubChem (CID 11178863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).