[2-(4-methoxyanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone

C16H18N4O2 — CID 109249327

IUPAC[2-(4-methoxyanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(Nc2ncc(C(=O)N3CCCC3)cn2)cc1
InChIInChI=1S/C16H18N4O2/c1-22-14-6-4-13(5-7-14)19-16-17-10-12(11-18-16)15(21)20-8-2-3-9-20/h4-7,10-11H,2-3,8-9H2,1H3,(H,17,18,19)
InChIKeyZHJCTOPMOUOZEZ-UHFFFAOYSA-N
MW298.35 g/mol
LogP2.46
Rot. Bonds4

About [2-(4-methoxyanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone

[2-(4-methoxyanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone (PubChem CID 109249327) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is [2-(4-methoxyanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-(4-methoxyanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
PubChem CID109249327
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name[2-(4-methoxyanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
SMILESCOc1ccc(Nc2ncc(C(=O)N3CCCC3)cn2)cc1
InChIInChI=1S/C16H18N4O2/c1-22-14-6-4-13(5-7-14)19-16-17-10-12(11-18-16)15(21)20-8-2-3-9-20/h4-7,10-11H,2-3,8-9H2,1H3,(H,17,18,19)
InChIKeyZHJCTOPMOUOZEZ-UHFFFAOYSA-N
XLogP2.46
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-methoxyanilino)pyrimidin-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 109250762
[2-(4-methoxyanilino)pyrimidin-5-yl]-(4-phenylpiperazin-1-yl)methanone
CID 109261137
[2-(3,4-dimethoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250030
[2-(4-fluoroanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249311
ethane;[6-(4-methoxyanilino)-5-methyl-3-pyridinyl]-piperidin-1-ylmethanone
CID 163260959
[2-(4-piperidin-1-ylanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249351
[2-(3-chloro-4-methoxyanilino)pyrimidin-5-yl]-piperidin-1-ylmethanone
CID 109250016
[5-(4-methoxyanilino)-3-pyridinyl]-piperidin-1-ylmethanone
CID 109226378
[2-[4-(diethylamino)anilino]pyrimidin-5-yl]-pyrrolidin-1-ylmethanone
CID 109249349
2-(4-methoxyanilino)-N-(4-pyrrolidin-1-ylphenyl)pyrimidine-5-carboxamide
CID 109269659
4-[[5-(piperidine-1-carbonyl)pyrimidin-2-yl]amino]benzonitrile
CID 109250082
methyl 3-[[5-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109249344

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-(4-methoxyanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone (CID 109249327) is [2-(4-methoxyanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-(4-methoxyanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-(4-methoxyanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone is COc1ccc(Nc2ncc(C(=O)N3CCCC3)cn2)cc1.
What is the InChIKey of [2-(4-methoxyanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is ZHJCTOPMOUOZEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c1-22-14-6-4-13(5-7-14)19-16-17-10-12(11-18-16)15(21)20-8-2-3-9-20/h4-7,10-11H,2-3,8-9H2,1H3,(H,17,18,19).
What are the key properties of [2-(4-methoxyanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone?
[2-(4-methoxyanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 298.35 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyanilino)pyrimidin-5-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 109249327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).