2-(2-ethyl-4-piperazin-1-ylanilino)-4-[3-(2-oxo-4H-1,3-oxazin-3-yl)propylamino]pyrimidine-5-carbonitrile

C24H30N8O2 — CID 175591068

IUPAC2-(2-ethyl-4-piperazin-1-ylanilino)-4-[3-(2-oxo-4H-1,3-oxazin-3-yl)propylamino]pyrimidine-5-carbonitrile
SMILESCCc1cc(N2CCNCC2)ccc1Nc1ncc(C#N)c(NCCCN2CC=COC2=O)n1
InChIInChI=1S/C24H30N8O2/c1-2-18-15-20(31-12-8-26-9-13-31)5-6-21(18)29-23-28-17-19(16-25)22(30-23)27-7-3-10-32-11-4-14-34-24(32)33/h4-6,14-15,17,26H,2-3,7-13H2,1H3,(H2,27,28,29,30)
InChIKeyDYRXMNWCPZEFFQ-UHFFFAOYSA-N
MW462.56 g/mol
LogP2.83
Rot. Bonds9

About 2-(2-ethyl-4-piperazin-1-ylanilino)-4-[3-(2-oxo-4H-1,3-oxazin-3-yl)propylamino]pyrimidine-5-carbonitrile

2-(2-ethyl-4-piperazin-1-ylanilino)-4-[3-(2-oxo-4H-1,3-oxazin-3-yl)propylamino]pyrimidine-5-carbonitrile (PubChem CID 175591068) has the molecular formula C24H30N8O2 and a molecular weight of 462.56 g/mol. Its IUPAC name is 2-(2-ethyl-4-piperazin-1-ylanilino)-4-[3-(2-oxo-4H-1,3-oxazin-3-yl)propylamino]pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name2-(2-ethyl-4-piperazin-1-ylanilino)-4-[3-(2-oxo-4H-1,3-oxazin-3-yl)propylamino]pyrimidine-5-carbonitrile
PubChem CID175591068
Molecular FormulaC24H30N8O2
Molecular Weight462.56 g/mol
Exact Mass462.25
IUPAC Name2-(2-ethyl-4-piperazin-1-ylanilino)-4-[3-(2-oxo-4H-1,3-oxazin-3-yl)propylamino]pyrimidine-5-carbonitrile
SMILESCCc1cc(N2CCNCC2)ccc1Nc1ncc(C#N)c(NCCCN2CC=COC2=O)n1
InChIInChI=1S/C24H30N8O2/c1-2-18-15-20(31-12-8-26-9-13-31)5-6-21(18)29-23-28-17-19(16-25)22(30-23)27-7-3-10-32-11-4-14-34-24(32)33/h4-6,14-15,17,26H,2-3,7-13H2,1H3,(H2,27,28,29,30)
InChIKeyDYRXMNWCPZEFFQ-UHFFFAOYSA-N
XLogP2.83
TPSA118.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.56
LogP ≤ 52.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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

2-[4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-ethylanilino]-4-[3-(2-oxo-1,3-oxazinan-3-yl)propylamino]pyrimidine-5-carbonitrile
CID 155269814
4-[3-[[5-chloro-2-(2-ethyl-4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-3-one
CID 155269798
1-[3-[[2-[2-ethyl-4-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]imidazolidin-2-one
CID 177204333
3-[3-[[2-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-ethylanilino]-5-(difluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazinan-2-one
CID 155269943
3-[3-[[2-[2-ethyl-4-[(1S,5R)-8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,3-oxazepan-2-one
CID 155269773
3-[3-[[2-[2-ethyl-4-(8-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-6,6-dimethyl-1,3-oxazinan-2-one
CID 155283004
4-[3-[[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155282927
3-[3-[[2-[[2-(4-methylpiperazin-1-yl)-1,3-oxazol-5-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one
CID 163206868
4-N-[3-(disulfanyl)propyl]-2-N-[2-ethyl-4-(4-methylpiperazin-1-yl)phenyl]-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 177203937
6-[3-[[2-[2-ethyl-4-(4-methylpiperazin-1-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-3-oxa-6-azabicyclo[3.2.1]octan-7-one
CID 177204130
3-[3-[[5-bromo-2-[[3-methyl-1-(1-propan-2-ylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]amino]propyl]-4H-1,3-oxazin-2-one
CID 163206928
4-[3-[[2-[4-[(8aS)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-ethylanilino]-5-(trifluoromethyl)pyrimidin-4-yl]amino]propyl]-1,4-oxazepan-5-one
CID 155283106

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethyl-4-piperazin-1-ylanilino)-4-[3-(2-oxo-4H-1,3-oxazin-3-yl)propylamino]pyrimidine-5-carbonitrile?
The IUPAC name of 2-(2-ethyl-4-piperazin-1-ylanilino)-4-[3-(2-oxo-4H-1,3-oxazin-3-yl)propylamino]pyrimidine-5-carbonitrile (CID 175591068) is 2-(2-ethyl-4-piperazin-1-ylanilino)-4-[3-(2-oxo-4H-1,3-oxazin-3-yl)propylamino]pyrimidine-5-carbonitrile.
What is the SMILES notation for 2-(2-ethyl-4-piperazin-1-ylanilino)-4-[3-(2-oxo-4H-1,3-oxazin-3-yl)propylamino]pyrimidine-5-carbonitrile?
The canonical SMILES for 2-(2-ethyl-4-piperazin-1-ylanilino)-4-[3-(2-oxo-4H-1,3-oxazin-3-yl)propylamino]pyrimidine-5-carbonitrile is CCc1cc(N2CCNCC2)ccc1Nc1ncc(C#N)c(NCCCN2CC=COC2=O)n1.
What is the InChIKey of 2-(2-ethyl-4-piperazin-1-ylanilino)-4-[3-(2-oxo-4H-1,3-oxazin-3-yl)propylamino]pyrimidine-5-carbonitrile?
The InChIKey is DYRXMNWCPZEFFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N8O2/c1-2-18-15-20(31-12-8-26-9-13-31)5-6-21(18)29-23-28-17-19(16-25)22(30-23)27-7-3-10-32-11-4-14-34-24(32)33/h4-6,14-15,17,26H,2-3,7-13H2,1H3,(H2,27,28,29,30).
What are the key properties of 2-(2-ethyl-4-piperazin-1-ylanilino)-4-[3-(2-oxo-4H-1,3-oxazin-3-yl)propylamino]pyrimidine-5-carbonitrile?
2-(2-ethyl-4-piperazin-1-ylanilino)-4-[3-(2-oxo-4H-1,3-oxazin-3-yl)propylamino]pyrimidine-5-carbonitrile has a molecular weight of 462.56 g/mol, XLogP of 2.83, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethyl-4-piperazin-1-ylanilino)-4-[3-(2-oxo-4H-1,3-oxazin-3-yl)propylamino]pyrimidine-5-carbonitrile is sourced from PubChem (CID 175591068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).