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

C24H23N5O2S — CID 11178309

IUPACN-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-2-thiophen-3-ylacetamide
SMILESNc1nc(N)c(-c2ccc(NC(=O)Cc3ccsc3)cc2)c(COCc2ccccc2)n1
InChIInChI=1S/C24H23N5O2S/c25-23-22(20(28-24(26)29-23)14-31-13-16-4-2-1-3-5-16)18-6-8-19(9-7-18)27-21(30)12-17-10-11-32-15-17/h1-11,15H,12-14H2,(H,27,30)(H4,25,26,28,29)
InChIKeyJBHLOEIRCPTUBB-UHFFFAOYSA-N
MW445.55 g/mol
LogP4.27
Rot. Bonds8

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

N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-2-thiophen-3-ylacetamide (PubChem CID 11178309) has the molecular formula C24H23N5O2S and a molecular weight of 445.55 g/mol. Its IUPAC name is N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-2-thiophen-3-ylacetamide.

Molecular Properties

Compound NameN-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-2-thiophen-3-ylacetamide
PubChem CID11178309
Molecular FormulaC24H23N5O2S
Molecular Weight445.55 g/mol
Exact Mass445.16
IUPAC NameN-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-2-thiophen-3-ylacetamide
SMILESNc1nc(N)c(-c2ccc(NC(=O)Cc3ccsc3)cc2)c(COCc2ccccc2)n1
InChIInChI=1S/C24H23N5O2S/c25-23-22(20(28-24(26)29-23)14-31-13-16-4-2-1-3-5-16)18-6-8-19(9-7-18)27-21(30)12-17-10-11-32-15-17/h1-11,15H,12-14H2,(H,27,30)(H4,25,26,28,29)
InChIKeyJBHLOEIRCPTUBB-UHFFFAOYSA-N
XLogP4.27
TPSA116.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-2-thiophen-3-ylacetamide?
The IUPAC name of N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-2-thiophen-3-ylacetamide (CID 11178309) is N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-2-thiophen-3-ylacetamide.
What is the SMILES notation for N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-2-thiophen-3-ylacetamide?
The canonical SMILES for N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-2-thiophen-3-ylacetamide is Nc1nc(N)c(-c2ccc(NC(=O)Cc3ccsc3)cc2)c(COCc2ccccc2)n1.
What is the InChIKey of N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-2-thiophen-3-ylacetamide?
The InChIKey is JBHLOEIRCPTUBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N5O2S/c25-23-22(20(28-24(26)29-23)14-31-13-16-4-2-1-3-5-16)18-6-8-19(9-7-18)27-21(30)12-17-10-11-32-15-17/h1-11,15H,12-14H2,(H,27,30)(H4,25,26,28,29).
What are the key properties of N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-2-thiophen-3-ylacetamide?
N-[4-[2,4-diamino-6-(phenylmethoxymethyl)pyrimidin-5-yl]phenyl]-2-thiophen-3-ylacetamide has a molecular weight of 445.55 g/mol, XLogP of 4.27, 8 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-thiophen-3-ylacetamide is sourced from PubChem (CID 11178309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).