[3-[(6-phenylpyrimidin-4-yl)amino]phenyl]-pyrrolidin-1-ylmethanone

C21H20N4O — CID 50783560

IUPAC[3-[(6-phenylpyrimidin-4-yl)amino]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cccc(Nc2cc(-c3ccccc3)ncn2)c1)N1CCCC1
InChIInChI=1S/C21H20N4O/c26-21(25-11-4-5-12-25)17-9-6-10-18(13-17)24-20-14-19(22-15-23-20)16-7-2-1-3-8-16/h1-3,6-10,13-15H,4-5,11-12H2,(H,22,23,24)
InChIKeyBJJAUBZVWAKILO-UHFFFAOYSA-N
MW344.42 g/mol
LogP4.12
Rot. Bonds4

About [3-[(6-phenylpyrimidin-4-yl)amino]phenyl]-pyrrolidin-1-ylmethanone

[3-[(6-phenylpyrimidin-4-yl)amino]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 50783560) has the molecular formula C21H20N4O and a molecular weight of 344.42 g/mol. Its IUPAC name is [3-[(6-phenylpyrimidin-4-yl)amino]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-[(6-phenylpyrimidin-4-yl)amino]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID50783560
Molecular FormulaC21H20N4O
Molecular Weight344.42 g/mol
Exact Mass344.16
IUPAC Name[3-[(6-phenylpyrimidin-4-yl)amino]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cccc(Nc2cc(-c3ccccc3)ncn2)c1)N1CCCC1
InChIInChI=1S/C21H20N4O/c26-21(25-11-4-5-12-25)17-9-6-10-18(13-17)24-20-14-19(22-15-23-20)16-7-2-1-3-8-16/h1-3,6-10,13-15H,4-5,11-12H2,(H,22,23,24)
InChIKeyBJJAUBZVWAKILO-UHFFFAOYSA-N
XLogP4.12
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[3-[(6-phenylpyridazin-3-yl)amino]phenyl]-pyrrolidin-1-ylmethanone
CID 50778603
[3-[[6-(3-fluorophenyl)pyrimidin-4-yl]amino]phenyl]-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 20933345
4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid
CID 1408950
1-[3-(6-anilinopyrimidin-4-yl)phenyl]ethanone
CID 117088334
4-[(6-phenylpyrimidin-4-yl)amino]benzoic acid;hydrochloride
CID 16876551
N-(3-morpholin-4-ylpropyl)-3-[(6-phenylpyrimidin-4-yl)amino]benzamide
CID 50783731
[6-(3-bromoanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341775
(3-bromophenyl)-[4-(6-phenylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 90516750
[6-(3-chloroanilino)pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341728
[4-[6-(4-tert-butylanilino)pyrimidin-4-yl]phenyl]-[4-(2-chlorobenzoyl)piperazin-1-yl]methanone
CID 118722089
2-(4-phenylphenoxy)-N-[3-(pyrrolidine-1-carbonyl)phenyl]acetamide
CID 26161597
pyrrolidin-1-yl-[3-(2H-tetrazol-5-ylamino)phenyl]methanone
CID 155954252

Frequently Asked Questions

What is the IUPAC name of [3-[(6-phenylpyrimidin-4-yl)amino]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-[(6-phenylpyrimidin-4-yl)amino]phenyl]-pyrrolidin-1-ylmethanone (CID 50783560) is [3-[(6-phenylpyrimidin-4-yl)amino]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-[(6-phenylpyrimidin-4-yl)amino]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-[(6-phenylpyrimidin-4-yl)amino]phenyl]-pyrrolidin-1-ylmethanone is O=C(c1cccc(Nc2cc(-c3ccccc3)ncn2)c1)N1CCCC1.
What is the InChIKey of [3-[(6-phenylpyrimidin-4-yl)amino]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is BJJAUBZVWAKILO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N4O/c26-21(25-11-4-5-12-25)17-9-6-10-18(13-17)24-20-14-19(22-15-23-20)16-7-2-1-3-8-16/h1-3,6-10,13-15H,4-5,11-12H2,(H,22,23,24).
What are the key properties of [3-[(6-phenylpyrimidin-4-yl)amino]phenyl]-pyrrolidin-1-ylmethanone?
[3-[(6-phenylpyrimidin-4-yl)amino]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 344.42 g/mol, XLogP of 4.12, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(6-phenylpyrimidin-4-yl)amino]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 50783560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).