2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(4-hydroxybutylamino)pyrimidine-5-carboxamide

C21H29N7O3 — CID 58014765

IUPAC2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(4-hydroxybutylamino)pyrimidine-5-carboxamide
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NCCCCO)n3)cc2)CC1
InChIInChI=1S/C21H29N7O3/c1-15(30)27-9-11-28(12-10-27)17-6-4-16(5-7-17)25-21-24-14-18(19(22)31)20(26-21)23-8-2-3-13-29/h4-7,14,29H,2-3,8-13H2,1H3,(H2,22,31)(H2,23,24,25,26)
InChIKeyDJWHBWAXGQKJQW-UHFFFAOYSA-N
MW427.51 g/mol
LogP1.17
Rot. Bonds9

About 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(4-hydroxybutylamino)pyrimidine-5-carboxamide

2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(4-hydroxybutylamino)pyrimidine-5-carboxamide (PubChem CID 58014765) has the molecular formula C21H29N7O3 and a molecular weight of 427.51 g/mol. Its IUPAC name is 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(4-hydroxybutylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound Name2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(4-hydroxybutylamino)pyrimidine-5-carboxamide
PubChem CID58014765
Molecular FormulaC21H29N7O3
Molecular Weight427.51 g/mol
Exact Mass427.23
IUPAC Name2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(4-hydroxybutylamino)pyrimidine-5-carboxamide
SMILESCC(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NCCCCO)n3)cc2)CC1
InChIInChI=1S/C21H29N7O3/c1-15(30)27-9-11-28(12-10-27)17-6-4-16(5-7-17)25-21-24-14-18(19(22)31)20(26-21)23-8-2-3-13-29/h4-7,14,29H,2-3,8-13H2,1H3,(H2,22,31)(H2,23,24,25,26)
InChIKeyDJWHBWAXGQKJQW-UHFFFAOYSA-N
XLogP1.17
TPSA136.71 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 51.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

Prt-060318
CID 11493841
Cerdulatinib
CID 44595079
Narazaciclib
CID 56649281
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-{2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108892
2-cyano-4-(cyclohexylamino)-N-{2-[4-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108902
2-cyano-4-[(2,2-dimethylpropyl)amino]-N-{2-[3-(4-methylpiperazin-1-yl)phenyl]ethyl}pyrimidine-5-carboxamide
CID 16108904
Prostaglandin D synthase (hematopoietic-type) inhibitor F092
CID 134812607
C2 Pyrido[2,3-d]pyrimidin-7-one deriv. 34
CID 5330220
8-Ethyl-2-[[4-(4-methylpiperazin-1-yl)phenyl]amino]-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330223
N8 Pyrido[2,3-d]pyrimidin-7-one deriv. 39
CID 5330225
2-(phenylamino)-8-propyl-7H,8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330226
8-sec-Butyl-2-phenylamino-8H-pyrido[2,3-d]pyrimidin-7-one
CID 5330227

Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(4-hydroxybutylamino)pyrimidine-5-carboxamide?
The IUPAC name of 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(4-hydroxybutylamino)pyrimidine-5-carboxamide (CID 58014765) is 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(4-hydroxybutylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(4-hydroxybutylamino)pyrimidine-5-carboxamide?
The canonical SMILES for 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(4-hydroxybutylamino)pyrimidine-5-carboxamide is CC(=O)N1CCN(c2ccc(Nc3ncc(C(N)=O)c(NCCCCO)n3)cc2)CC1.
What is the InChIKey of 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(4-hydroxybutylamino)pyrimidine-5-carboxamide?
The InChIKey is DJWHBWAXGQKJQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O3/c1-15(30)27-9-11-28(12-10-27)17-6-4-16(5-7-17)25-21-24-14-18(19(22)31)20(26-21)23-8-2-3-13-29/h4-7,14,29H,2-3,8-13H2,1H3,(H2,22,31)(H2,23,24,25,26).
What are the key properties of 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(4-hydroxybutylamino)pyrimidine-5-carboxamide?
2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(4-hydroxybutylamino)pyrimidine-5-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 1.17, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-acetylpiperazin-1-yl)anilino]-4-(4-hydroxybutylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 58014765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).