2-(2-bromothiophen-3-yl)-N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]acetamide

C24H22BrN5O2S — CID 11455251

IUPAC2-(2-bromothiophen-3-yl)-N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]acetamide
SMILESNc1nc(N)c(-c2ccc(NC(=O)Cc3ccsc3Br)cc2)c(COCc2ccccc2)n1
InChIInChI=1S/C24H22BrN5O2S/c25-22-17(10-11-33-22)12-20(31)28-18-8-6-16(7-9-18)21-19(29-24(27)30-23(21)26)14-32-13-15-4-2-1-3-5-15/h1-11H,12-14H2,(H,28,31)(H4,26,27,29,30)
InChIKeyUXTOJBWHLPSCPP-UHFFFAOYSA-N
MW524.44 g/mol
LogP5.03
Rot. Bonds8

About 2-(2-bromothiophen-3-yl)-N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]acetamide

2-(2-bromothiophen-3-yl)-N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]acetamide (PubChem CID 11455251) has the molecular formula C24H22BrN5O2S and a molecular weight of 524.44 g/mol. Its IUPAC name is 2-(2-bromothiophen-3-yl)-N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]acetamide.

Molecular Properties

Compound Name2-(2-bromothiophen-3-yl)-N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]acetamide
PubChem CID11455251
Molecular FormulaC24H22BrN5O2S
Molecular Weight524.44 g/mol
Exact Mass523.07
IUPAC Name2-(2-bromothiophen-3-yl)-N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]acetamide
SMILESNc1nc(N)c(-c2ccc(NC(=O)Cc3ccsc3Br)cc2)c(COCc2ccccc2)n1
InChIInChI=1S/C24H22BrN5O2S/c25-22-17(10-11-33-22)12-20(31)28-18-8-6-16(7-9-18)21-19(29-24(27)30-23(21)26)14-32-13-15-4-2-1-3-5-15/h1-11H,12-14H2,(H,28,31)(H4,26,27,29,30)
InChIKeyUXTOJBWHLPSCPP-UHFFFAOYSA-N
XLogP5.03
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.44
LogP ≤ 55.03
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(2-bromothiophen-3-yl)-N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]acetamide?
The IUPAC name of 2-(2-bromothiophen-3-yl)-N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]acetamide (CID 11455251) is 2-(2-bromothiophen-3-yl)-N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]acetamide.
What is the SMILES notation for 2-(2-bromothiophen-3-yl)-N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]acetamide?
The canonical SMILES for 2-(2-bromothiophen-3-yl)-N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]acetamide is Nc1nc(N)c(-c2ccc(NC(=O)Cc3ccsc3Br)cc2)c(COCc2ccccc2)n1.
What is the InChIKey of 2-(2-bromothiophen-3-yl)-N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]acetamide?
The InChIKey is UXTOJBWHLPSCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22BrN5O2S/c25-22-17(10-11-33-22)12-20(31)28-18-8-6-16(7-9-18)21-19(29-24(27)30-23(21)26)14-32-13-15-4-2-1-3-5-15/h1-11H,12-14H2,(H,28,31)(H4,26,27,29,30).
What are the key properties of 2-(2-bromothiophen-3-yl)-N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]acetamide?
2-(2-bromothiophen-3-yl)-N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]acetamide has a molecular weight of 524.44 g/mol, XLogP of 5.03, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromothiophen-3-yl)-N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]acetamide is sourced from PubChem (CID 11455251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).