[4-[[4-(3-amino-2-methylphenyl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone

C22H23N5O — CID 68872034

IUPAC[4-[[4-(3-amino-2-methylphenyl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
SMILESCc1c(N)cccc1-c1ccnc(Nc2ccc(C(=O)N3CCCC3)cc2)n1
InChIInChI=1S/C22H23N5O/c1-15-18(5-4-6-19(15)23)20-11-12-24-22(26-20)25-17-9-7-16(8-10-17)21(28)27-13-2-3-14-27/h4-12H,2-3,13-14,23H2,1H3,(H,24,25,26)
InChIKeySVWJRQCHILBZBV-UHFFFAOYSA-N
MW373.46 g/mol
LogP4.01
Rot. Bonds4

About [4-[[4-(3-amino-2-methylphenyl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone

[4-[[4-(3-amino-2-methylphenyl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 68872034) has the molecular formula C22H23N5O and a molecular weight of 373.46 g/mol. Its IUPAC name is [4-[[4-(3-amino-2-methylphenyl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[[4-(3-amino-2-methylphenyl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID68872034
Molecular FormulaC22H23N5O
Molecular Weight373.46 g/mol
Exact Mass373.19
IUPAC Name[4-[[4-(3-amino-2-methylphenyl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone
SMILESCc1c(N)cccc1-c1ccnc(Nc2ccc(C(=O)N3CCCC3)cc2)n1
InChIInChI=1S/C22H23N5O/c1-15-18(5-4-6-19(15)23)20-11-12-24-22(26-20)25-17-9-7-16(8-10-17)21(28)27-13-2-3-14-27/h4-12H,2-3,13-14,23H2,1H3,(H,24,25,26)
InChIKeySVWJRQCHILBZBV-UHFFFAOYSA-N
XLogP4.01
TPSA84.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 54.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[[4-(3-amino-2-methylphenyl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[[4-(3-amino-2-methylphenyl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone (CID 68872034) is [4-[[4-(3-amino-2-methylphenyl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[[4-(3-amino-2-methylphenyl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[[4-(3-amino-2-methylphenyl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone is Cc1c(N)cccc1-c1ccnc(Nc2ccc(C(=O)N3CCCC3)cc2)n1.
What is the InChIKey of [4-[[4-(3-amino-2-methylphenyl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is SVWJRQCHILBZBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O/c1-15-18(5-4-6-19(15)23)20-11-12-24-22(26-20)25-17-9-7-16(8-10-17)21(28)27-13-2-3-14-27/h4-12H,2-3,13-14,23H2,1H3,(H,24,25,26).
What are the key properties of [4-[[4-(3-amino-2-methylphenyl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone?
[4-[[4-(3-amino-2-methylphenyl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 373.46 g/mol, XLogP of 4.01, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[4-(3-amino-2-methylphenyl)pyrimidin-2-yl]amino]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 68872034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).