1-[4-[[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]anilino]methyl]phenyl]ethanone

C27H27N5O2 — CID 11712151

IUPAC1-[4-[[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]anilino]methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3COCc3ccccc3)cc2)cc1
InChIInChI=1S/C27H27N5O2/c1-18(33)21-9-7-19(8-10-21)15-30-23-13-11-22(12-14-23)25-24(31-27(29)32-26(25)28)17-34-16-20-5-3-2-4-6-20/h2-14,30H,15-17H2,1H3,(H4,28,29,31,32)
InChIKeyZHBOQUMPNGYASG-UHFFFAOYSA-N
MW453.55 g/mol
LogP4.84
Rot. Bonds9

About 1-[4-[[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]anilino]methyl]phenyl]ethanone

1-[4-[[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]anilino]methyl]phenyl]ethanone (PubChem CID 11712151) has the molecular formula C27H27N5O2 and a molecular weight of 453.55 g/mol. Its IUPAC name is 1-[4-[[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]anilino]methyl]phenyl]ethanone.

Molecular Properties

Compound Name1-[4-[[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]anilino]methyl]phenyl]ethanone
PubChem CID11712151
Molecular FormulaC27H27N5O2
Molecular Weight453.55 g/mol
Exact Mass453.22
IUPAC Name1-[4-[[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]anilino]methyl]phenyl]ethanone
SMILESCC(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3COCc3ccccc3)cc2)cc1
InChIInChI=1S/C27H27N5O2/c1-18(33)21-9-7-19(8-10-21)15-30-23-13-11-22(12-14-23)25-24(31-27(29)32-26(25)28)17-34-16-20-5-3-2-4-6-20/h2-14,30H,15-17H2,1H3,(H4,28,29,31,32)
InChIKeyZHBOQUMPNGYASG-UHFFFAOYSA-N
XLogP4.84
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.55
LogP ≤ 54.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]anilino]methyl]phenyl]ethanone?
The IUPAC name of 1-[4-[[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]anilino]methyl]phenyl]ethanone (CID 11712151) is 1-[4-[[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]anilino]methyl]phenyl]ethanone.
What is the SMILES notation for 1-[4-[[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]anilino]methyl]phenyl]ethanone?
The canonical SMILES for 1-[4-[[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]anilino]methyl]phenyl]ethanone is CC(=O)c1ccc(CNc2ccc(-c3c(N)nc(N)nc3COCc3ccccc3)cc2)cc1.
What is the InChIKey of 1-[4-[[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]anilino]methyl]phenyl]ethanone?
The InChIKey is ZHBOQUMPNGYASG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2/c1-18(33)21-9-7-19(8-10-21)15-30-23-13-11-22(12-14-23)25-24(31-27(29)32-26(25)28)17-34-16-20-5-3-2-4-6-20/h2-14,30H,15-17H2,1H3,(H4,28,29,31,32).
What are the key properties of 1-[4-[[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]anilino]methyl]phenyl]ethanone?
1-[4-[[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]anilino]methyl]phenyl]ethanone has a molecular weight of 453.55 g/mol, XLogP of 4.84, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]anilino]methyl]phenyl]ethanone is sourced from PubChem (CID 11712151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).