2-chloro-N-(1-methylsulfonylpiperidin-4-yl)-5-[(3E)-penta-1,3-dien-3-yl]pyrimidin-4-amine

C15H21ClN4O2S — CID 163556982

IUPAC2-chloro-N-(1-methylsulfonylpiperidin-4-yl)-5-[(3E)-penta-1,3-dien-3-yl]pyrimidin-4-amine
SMILESC=C/C(=C\C)c1cnc(Cl)nc1NC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C15H21ClN4O2S/c1-4-11(5-2)13-10-17-15(16)19-14(13)18-12-6-8-20(9-7-12)23(3,21)22/h4-5,10,12H,1,6-9H2,2-3H3,(H,17,18,19)/b11-5+
InChIKeyFNXIHNRVQUYSBU-VZUCSPMQSA-N
MW356.88 g/mol
LogP2.56
Rot. Bonds5

About 2-chloro-N-(1-methylsulfonylpiperidin-4-yl)-5-[(3E)-penta-1,3-dien-3-yl]pyrimidin-4-amine

2-chloro-N-(1-methylsulfonylpiperidin-4-yl)-5-[(3E)-penta-1,3-dien-3-yl]pyrimidin-4-amine (PubChem CID 163556982) has the molecular formula C15H21ClN4O2S and a molecular weight of 356.88 g/mol. Its IUPAC name is 2-chloro-N-(1-methylsulfonylpiperidin-4-yl)-5-[(3E)-penta-1,3-dien-3-yl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-N-(1-methylsulfonylpiperidin-4-yl)-5-[(3E)-penta-1,3-dien-3-yl]pyrimidin-4-amine
PubChem CID163556982
Molecular FormulaC15H21ClN4O2S
Molecular Weight356.88 g/mol
Exact Mass356.11
IUPAC Name2-chloro-N-(1-methylsulfonylpiperidin-4-yl)-5-[(3E)-penta-1,3-dien-3-yl]pyrimidin-4-amine
SMILESC=C/C(=C\C)c1cnc(Cl)nc1NC1CCN(S(C)(=O)=O)CC1
InChIInChI=1S/C15H21ClN4O2S/c1-4-11(5-2)13-10-17-15(16)19-14(13)18-12-6-8-20(9-7-12)23(3,21)22/h4-5,10,12H,1,6-9H2,2-3H3,(H,17,18,19)/b11-5+
InChIKeyFNXIHNRVQUYSBU-VZUCSPMQSA-N
XLogP2.56
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.88
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

N-(2,5-dichloropyrimidin-4-yl)-2-methylsulfonyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-5-amine
CID 126665269
[2-chloro-4-(cyclopropylamino)pyrimidin-5-yl]-silylmethanone
CID 162245679
methyl 2-chloro-4-(cyclobutylamino)pyrimidine-5-carboxylate
CID 135200676
4-[(4-aminocyclohexyl)amino]-2-chloropyrimidine-5-carboxylic acid
CID 89127830
5-fluoro-4-N-(1-methylsulfonylpiperidin-4-yl)pyrimidine-2,4-diamine
CID 156533351
cis-(1R,2R)-2-[[6-chloro-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrido[3,4-d]pyrimidin-8-yl]amino]-1-methylcyclopentan-1-ol
CID 169076020
7-chloro-N-(1-methylsulfonylpiperidin-4-yl)quinazolin-4-amine
CID 24632856
ethyl 2-chloro-4-(cyclohexylamino)pyrimidine-5-carboxylate
CID 135151263
cis-(1R,2R)-2-[[5-bromo-2-[(1-methylsulfonylpiperidin-4-yl)amino]pyrimidin-4-yl]amino]-1-methylcyclopentan-1-ol
CID 134253044
4-(cyclobutylamino)-2-[4-(4-methylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
CID 58014823
3-ethoxy-N-(1-methylsulfonylpiperidin-4-yl)pyrazin-2-amine
CID 87053008
2-chloro-4-(cyclopropylamino)pyrimidine-5-carboxylic acid;cyclopropanamine;2,4-dichloropyrimidine-5-carboxylic acid;N-ethyl-N-propan-2-ylpropan-2-amine
CID 158603759

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(1-methylsulfonylpiperidin-4-yl)-5-[(3E)-penta-1,3-dien-3-yl]pyrimidin-4-amine?
The IUPAC name of 2-chloro-N-(1-methylsulfonylpiperidin-4-yl)-5-[(3E)-penta-1,3-dien-3-yl]pyrimidin-4-amine (CID 163556982) is 2-chloro-N-(1-methylsulfonylpiperidin-4-yl)-5-[(3E)-penta-1,3-dien-3-yl]pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-N-(1-methylsulfonylpiperidin-4-yl)-5-[(3E)-penta-1,3-dien-3-yl]pyrimidin-4-amine?
The canonical SMILES for 2-chloro-N-(1-methylsulfonylpiperidin-4-yl)-5-[(3E)-penta-1,3-dien-3-yl]pyrimidin-4-amine is C=C/C(=C\C)c1cnc(Cl)nc1NC1CCN(S(C)(=O)=O)CC1.
What is the InChIKey of 2-chloro-N-(1-methylsulfonylpiperidin-4-yl)-5-[(3E)-penta-1,3-dien-3-yl]pyrimidin-4-amine?
The InChIKey is FNXIHNRVQUYSBU-VZUCSPMQSA-N. The full InChI is InChI=1S/C15H21ClN4O2S/c1-4-11(5-2)13-10-17-15(16)19-14(13)18-12-6-8-20(9-7-12)23(3,21)22/h4-5,10,12H,1,6-9H2,2-3H3,(H,17,18,19)/b11-5+.
What are the key properties of 2-chloro-N-(1-methylsulfonylpiperidin-4-yl)-5-[(3E)-penta-1,3-dien-3-yl]pyrimidin-4-amine?
2-chloro-N-(1-methylsulfonylpiperidin-4-yl)-5-[(3E)-penta-1,3-dien-3-yl]pyrimidin-4-amine has a molecular weight of 356.88 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(1-methylsulfonylpiperidin-4-yl)-5-[(3E)-penta-1,3-dien-3-yl]pyrimidin-4-amine is sourced from PubChem (CID 163556982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).