5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-propan-2-ylphenyl)-1H-pyrrole-3-carboxamide

C18H18ClN5O — CID 66571077

IUPAC5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-propan-2-ylphenyl)-1H-pyrrole-3-carboxamide
SMILESCC(C)c1ccc(Cl)cc1-c1[nH]c(-c2ccnc(N)n2)cc1C(N)=O
InChIInChI=1S/C18H18ClN5O/c1-9(2)11-4-3-10(19)7-12(11)16-13(17(20)25)8-15(23-16)14-5-6-22-18(21)24-14/h3-9,23H,1-2H3,(H2,20,25)(H2,21,22,24)
InChIKeyKMWLMMWKLAILOY-UHFFFAOYSA-N
MW355.83 g/mol
LogP3.60
Rot. Bonds4

About 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-propan-2-ylphenyl)-1H-pyrrole-3-carboxamide

5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-propan-2-ylphenyl)-1H-pyrrole-3-carboxamide (PubChem CID 66571077) has the molecular formula C18H18ClN5O and a molecular weight of 355.83 g/mol. Its IUPAC name is 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-propan-2-ylphenyl)-1H-pyrrole-3-carboxamide.

Molecular Properties

Compound Name5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-propan-2-ylphenyl)-1H-pyrrole-3-carboxamide
PubChem CID66571077
Molecular FormulaC18H18ClN5O
Molecular Weight355.83 g/mol
Exact Mass355.12
IUPAC Name5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-propan-2-ylphenyl)-1H-pyrrole-3-carboxamide
SMILESCC(C)c1ccc(Cl)cc1-c1[nH]c(-c2ccnc(N)n2)cc1C(N)=O
InChIInChI=1S/C18H18ClN5O/c1-9(2)11-4-3-10(19)7-12(11)16-13(17(20)25)8-15(23-16)14-5-6-22-18(21)24-14/h3-9,23H,1-2H3,(H2,20,25)(H2,21,22,24)
InChIKeyKMWLMMWKLAILOY-UHFFFAOYSA-N
XLogP3.60
TPSA110.68 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.83
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-propan-2-ylphenyl)-1H-pyrrole-3-carboxamide?
The IUPAC name of 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-propan-2-ylphenyl)-1H-pyrrole-3-carboxamide (CID 66571077) is 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-propan-2-ylphenyl)-1H-pyrrole-3-carboxamide.
What is the SMILES notation for 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-propan-2-ylphenyl)-1H-pyrrole-3-carboxamide?
The canonical SMILES for 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-propan-2-ylphenyl)-1H-pyrrole-3-carboxamide is CC(C)c1ccc(Cl)cc1-c1[nH]c(-c2ccnc(N)n2)cc1C(N)=O.
What is the InChIKey of 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-propan-2-ylphenyl)-1H-pyrrole-3-carboxamide?
The InChIKey is KMWLMMWKLAILOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN5O/c1-9(2)11-4-3-10(19)7-12(11)16-13(17(20)25)8-15(23-16)14-5-6-22-18(21)24-14/h3-9,23H,1-2H3,(H2,20,25)(H2,21,22,24).
What are the key properties of 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-propan-2-ylphenyl)-1H-pyrrole-3-carboxamide?
5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-propan-2-ylphenyl)-1H-pyrrole-3-carboxamide has a molecular weight of 355.83 g/mol, XLogP of 3.60, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-aminopyrimidin-4-yl)-2-(5-chloro-2-propan-2-ylphenyl)-1H-pyrrole-3-carboxamide is sourced from PubChem (CID 66571077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).