4-(2-anilinopyrimidine-4-carbonyl)piperazine-1-carboxylic acid

C16H17N5O3 — CID 174220417

IUPAC4-(2-anilinopyrimidine-4-carbonyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)c2ccnc(Nc3ccccc3)n2)CC1
InChIInChI=1S/C16H17N5O3/c22-14(20-8-10-21(11-9-20)16(23)24)13-6-7-17-15(19-13)18-12-4-2-1-3-5-12/h1-7H,8-11H2,(H,23,24)(H,17,18,19)
InChIKeyPXLFTWFFCQOGAG-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.66
Rot. Bonds3

About 4-(2-anilinopyrimidine-4-carbonyl)piperazine-1-carboxylic acid

4-(2-anilinopyrimidine-4-carbonyl)piperazine-1-carboxylic acid (PubChem CID 174220417) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is 4-(2-anilinopyrimidine-4-carbonyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(2-anilinopyrimidine-4-carbonyl)piperazine-1-carboxylic acid
PubChem CID174220417
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Name4-(2-anilinopyrimidine-4-carbonyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)c2ccnc(Nc3ccccc3)n2)CC1
InChIInChI=1S/C16H17N5O3/c22-14(20-8-10-21(11-9-20)16(23)24)13-6-7-17-15(19-13)18-12-4-2-1-3-5-12/h1-7H,8-11H2,(H,23,24)(H,17,18,19)
InChIKeyPXLFTWFFCQOGAG-UHFFFAOYSA-N
XLogP1.66
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2-anilinopyrimidin-4-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 109310580
(2-anilinopyrimidin-4-yl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 109310370
(2-anilinopyrimidin-4-yl)-[4-(2-methoxyphenyl)piperazin-1-yl]methanone
CID 109310401
(2-anilinopyrimidin-4-yl)-(2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl)methanone
CID 170039090
(2-anilinopyrimidin-4-yl)-[5-[2-[(2-anilinopyrimidin-4-yl)amino]pyrimidine-4-carbonyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-2-yl]methanone
CID 171398511
4-[2-(4-ethylanilino)pyrimidine-4-carbonyl]piperazine-1-carbaldehyde
CID 109302900
methyl 4-[[4-(4-formylpiperazine-1-carbonyl)pyrimidin-2-yl]amino]benzoate
CID 109302944
[2-(4-bromoanilino)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 109297774
[2-(4-bromoanilino)pyrimidin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 109302300
[4-(furan-2-carbonyl)piperazin-1-yl]-[2-(4-methylanilino)pyrimidin-4-yl]methanone
CID 109310523
azepan-1-yl-[2-(4-pyrrolidin-1-ylanilino)pyrimidin-4-yl]methanone
CID 109313350
N-[3-[[4-(pyrrolidine-1-carbonyl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 109297792

Frequently Asked Questions

What is the IUPAC name of 4-(2-anilinopyrimidine-4-carbonyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(2-anilinopyrimidine-4-carbonyl)piperazine-1-carboxylic acid (CID 174220417) is 4-(2-anilinopyrimidine-4-carbonyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(2-anilinopyrimidine-4-carbonyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(2-anilinopyrimidine-4-carbonyl)piperazine-1-carboxylic acid is O=C(O)N1CCN(C(=O)c2ccnc(Nc3ccccc3)n2)CC1.
What is the InChIKey of 4-(2-anilinopyrimidine-4-carbonyl)piperazine-1-carboxylic acid?
The InChIKey is PXLFTWFFCQOGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3/c22-14(20-8-10-21(11-9-20)16(23)24)13-6-7-17-15(19-13)18-12-4-2-1-3-5-12/h1-7H,8-11H2,(H,23,24)(H,17,18,19).
What are the key properties of 4-(2-anilinopyrimidine-4-carbonyl)piperazine-1-carboxylic acid?
4-(2-anilinopyrimidine-4-carbonyl)piperazine-1-carboxylic acid has a molecular weight of 327.34 g/mol, XLogP of 1.66, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-anilinopyrimidine-4-carbonyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 174220417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).