[4-(2-amino-5-phenylpyrimidin-4-yl)-1H-pyrrol-2-yl] N-(2-pyridin-3-ylethyl)carbamate

C22H20N6O2 — CID 118221877

IUPAC[4-(2-amino-5-phenylpyrimidin-4-yl)-1H-pyrrol-2-yl] N-(2-pyridin-3-ylethyl)carbamate
SMILESNc1ncc(-c2ccccc2)c(-c2c[nH]c(OC(=O)NCCc3cccnc3)c2)n1
InChIInChI=1S/C22H20N6O2/c23-21-27-14-18(16-6-2-1-3-7-16)20(28-21)17-11-19(26-13-17)30-22(29)25-10-8-15-5-4-9-24-12-15/h1-7,9,11-14,26H,8,10H2,(H,25,29)(H2,23,27,28)
InChIKeyKUFQSWIAQVHXRM-UHFFFAOYSA-N
MW400.44 g/mol
LogP3.45
Rot. Bonds6

About [4-(2-amino-5-phenylpyrimidin-4-yl)-1H-pyrrol-2-yl] N-(2-pyridin-3-ylethyl)carbamate

[4-(2-amino-5-phenylpyrimidin-4-yl)-1H-pyrrol-2-yl] N-(2-pyridin-3-ylethyl)carbamate (PubChem CID 118221877) has the molecular formula C22H20N6O2 and a molecular weight of 400.44 g/mol. Its IUPAC name is [4-(2-amino-5-phenylpyrimidin-4-yl)-1H-pyrrol-2-yl] N-(2-pyridin-3-ylethyl)carbamate.

Molecular Properties

Compound Name[4-(2-amino-5-phenylpyrimidin-4-yl)-1H-pyrrol-2-yl] N-(2-pyridin-3-ylethyl)carbamate
PubChem CID118221877
Molecular FormulaC22H20N6O2
Molecular Weight400.44 g/mol
Exact Mass400.16
IUPAC Name[4-(2-amino-5-phenylpyrimidin-4-yl)-1H-pyrrol-2-yl] N-(2-pyridin-3-ylethyl)carbamate
SMILESNc1ncc(-c2ccccc2)c(-c2c[nH]c(OC(=O)NCCc3cccnc3)c2)n1
InChIInChI=1S/C22H20N6O2/c23-21-27-14-18(16-6-2-1-3-7-16)20(28-21)17-11-19(26-13-17)30-22(29)25-10-8-15-5-4-9-24-12-15/h1-7,9,11-14,26H,8,10H2,(H,25,29)(H2,23,27,28)
InChIKeyKUFQSWIAQVHXRM-UHFFFAOYSA-N
XLogP3.45
TPSA118.81 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 53.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

[4-[2-amino-5-(3,5-dichlorophenyl)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate
CID 118221889
4-[2-amino-5-(3-methylphenyl)pyrimidin-4-yl]-N-benzyl-N-methyl-1H-pyrrole-2-carboxamide
CID 10222448
2-phenyl-N-(2-pyridin-3-ylethyl)-1,3-thiazole-4-carboxamide
CID 46546339
5-phenyl-N-(2-pyridin-3-ylethyl)-1,2-oxazole-3-carboxamide
CID 24738148
2-amino-6-chloro-N-(2-pyridin-3-ylethyl)pyridine-4-carboxamide
CID 55041746
[5-(4-hydroxyphenyl)-1,2-oxazol-3-yl] N-(2-pyridin-3-ylethyl)carbamate
CID 136655993
[4-[5-methyl-2-(pyridin-3-ylamino)pyrimidin-4-yl]-1H-pyrrol-2-yl] N-(2-hydroxy-1-phenylethyl)carbamate
CID 118221914
5-phenyl-4-(1H-pyrrol-3-yl)pyrimidin-2-amine
CID 90945303
2-(2-aminophenyl)-N-(2-pyridin-3-ylethyl)acetamide
CID 60895368
(2R)-2-amino-2-phenyl-N-(2-pyridin-3-ylethyl)acetamide
CID 61177946
2-amino-N-(2-pyridin-3-ylethyl)pyridine-3-carboxamide
CID 62072665
phenyl N-(2-phenylethyl)carbamate
CID 12632743

Frequently Asked Questions

What is the IUPAC name of [4-(2-amino-5-phenylpyrimidin-4-yl)-1H-pyrrol-2-yl] N-(2-pyridin-3-ylethyl)carbamate?
The IUPAC name of [4-(2-amino-5-phenylpyrimidin-4-yl)-1H-pyrrol-2-yl] N-(2-pyridin-3-ylethyl)carbamate (CID 118221877) is [4-(2-amino-5-phenylpyrimidin-4-yl)-1H-pyrrol-2-yl] N-(2-pyridin-3-ylethyl)carbamate.
What is the SMILES notation for [4-(2-amino-5-phenylpyrimidin-4-yl)-1H-pyrrol-2-yl] N-(2-pyridin-3-ylethyl)carbamate?
The canonical SMILES for [4-(2-amino-5-phenylpyrimidin-4-yl)-1H-pyrrol-2-yl] N-(2-pyridin-3-ylethyl)carbamate is Nc1ncc(-c2ccccc2)c(-c2c[nH]c(OC(=O)NCCc3cccnc3)c2)n1.
What is the InChIKey of [4-(2-amino-5-phenylpyrimidin-4-yl)-1H-pyrrol-2-yl] N-(2-pyridin-3-ylethyl)carbamate?
The InChIKey is KUFQSWIAQVHXRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N6O2/c23-21-27-14-18(16-6-2-1-3-7-16)20(28-21)17-11-19(26-13-17)30-22(29)25-10-8-15-5-4-9-24-12-15/h1-7,9,11-14,26H,8,10H2,(H,25,29)(H2,23,27,28).
What are the key properties of [4-(2-amino-5-phenylpyrimidin-4-yl)-1H-pyrrol-2-yl] N-(2-pyridin-3-ylethyl)carbamate?
[4-(2-amino-5-phenylpyrimidin-4-yl)-1H-pyrrol-2-yl] N-(2-pyridin-3-ylethyl)carbamate has a molecular weight of 400.44 g/mol, XLogP of 3.45, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-amino-5-phenylpyrimidin-4-yl)-1H-pyrrol-2-yl] N-(2-pyridin-3-ylethyl)carbamate is sourced from PubChem (CID 118221877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).