[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone

C17H19ClN4O3 — CID 58539083

IUPAC[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone
SMILESCOc1cc(C(=O)N2CCCC2)ccc1Nc1ncc(Cl)c(OC)n1
InChIInChI=1S/C17H19ClN4O3/c1-24-14-9-11(16(23)22-7-3-4-8-22)5-6-13(14)20-17-19-10-12(18)15(21-17)25-2/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,19,20,21)
InChIKeyBLIRZRFMHVQPCE-UHFFFAOYSA-N
MW362.82 g/mol
LogP3.13
Rot. Bonds5

About [4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone

[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone (PubChem CID 58539083) has the molecular formula C17H19ClN4O3 and a molecular weight of 362.82 g/mol. Its IUPAC name is [4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone
PubChem CID58539083
Molecular FormulaC17H19ClN4O3
Molecular Weight362.82 g/mol
Exact Mass362.11
IUPAC Name[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone
SMILESCOc1cc(C(=O)N2CCCC2)ccc1Nc1ncc(Cl)c(OC)n1
InChIInChI=1S/C17H19ClN4O3/c1-24-14-9-11(16(23)22-7-3-4-8-22)5-6-13(14)20-17-19-10-12(18)15(21-17)25-2/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,19,20,21)
InChIKeyBLIRZRFMHVQPCE-UHFFFAOYSA-N
XLogP3.13
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.82
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone (CID 58539083) is [4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone is COc1cc(C(=O)N2CCCC2)ccc1Nc1ncc(Cl)c(OC)n1.
What is the InChIKey of [4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is BLIRZRFMHVQPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O3/c1-24-14-9-11(16(23)22-7-3-4-8-22)5-6-13(14)20-17-19-10-12(18)15(21-17)25-2/h5-6,9-10H,3-4,7-8H2,1-2H3,(H,19,20,21).
What are the key properties of [4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone?
[4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 362.82 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chloro-4-methoxypyrimidin-2-yl)amino]-3-methoxyphenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 58539083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).