[1-[5-cyano-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid

C19H17FN6O3 — CID 140869129

IUPAC[1-[5-cyano-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid
SMILESCn1c(N2CCC(NC(=O)O)CC2)nc(-c2ccc(C#N)c(F)c2)c(C#N)c1=O
InChIInChI=1S/C19H17FN6O3/c1-25-17(27)14(10-22)16(11-2-3-12(9-21)15(20)8-11)24-18(25)26-6-4-13(5-7-26)23-19(28)29/h2-3,8,13,23H,4-7H2,1H3,(H,28,29)
InChIKeyFNRWGRJQHAPUTD-UHFFFAOYSA-N
MW396.38 g/mol
LogP1.57
Rot. Bonds3

About [1-[5-cyano-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid

[1-[5-cyano-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid (PubChem CID 140869129) has the molecular formula C19H17FN6O3 and a molecular weight of 396.38 g/mol. Its IUPAC name is [1-[5-cyano-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid.

Molecular Properties

Compound Name[1-[5-cyano-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid
PubChem CID140869129
Molecular FormulaC19H17FN6O3
Molecular Weight396.38 g/mol
Exact Mass396.13
IUPAC Name[1-[5-cyano-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid
SMILESCn1c(N2CCC(NC(=O)O)CC2)nc(-c2ccc(C#N)c(F)c2)c(C#N)c1=O
InChIInChI=1S/C19H17FN6O3/c1-25-17(27)14(10-22)16(11-2-3-12(9-21)15(20)8-11)24-18(25)26-6-4-13(5-7-26)23-19(28)29/h2-3,8,13,23H,4-7H2,1H3,(H,28,29)
InChIKeyFNRWGRJQHAPUTD-UHFFFAOYSA-N
XLogP1.57
TPSA135.04 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.38
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_B(27)', 'substructure': 'N/A'}

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Related Compounds

[1-[4-(4-cyano-3-fluorophenyl)-5-(3-fluoro-4-methoxyphenyl)-1-methyl-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid
CID 135369462
tert-butyl N-[1-[5-chloro-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamate
CID 118483182
[1-[3-(4-cyano-3-fluorophenyl)-1-(4-methylphenyl)pyrazol-5-yl]piperidin-4-yl]carbamic acid
CID 170171690
4-[2-(4-aminopiperidin-1-yl)-1-methyl-5-[4-(methylamino)phenyl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118483216
4-[2-(4-aminopiperidin-1-yl)-5-(1H-indol-5-yl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118483164
2-fluoro-4-[5-[4-(2-methoxyethoxy)phenyl]-1-methyl-2-(4-methylpiperidin-1-yl)-6-oxopyrimidin-4-yl]benzonitrile
CID 146940697
methyl 2-[4-(4-cyano-3-fluorophenyl)-5-(4-methoxyphenyl)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-oxopyrimidin-1-yl]acetate
CID 118483097
4-[2-[4-(dimethylamino)piperidin-1-yl]-5-(6-methoxy-3-pyridinyl)-1-methyl-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118483109
tert-butyl N-[1-[2-cyano-3-(4-cyano-3-fluorophenyl)phenyl]piperidin-4-yl]carbamate
CID 170357435
4-[1-cyclopropyl-5-[4-(2-hydroxyethoxy)phenyl]-2-[4-(methylamino)piperidin-1-yl]-6-oxopyrimidin-4-yl]-2-fluorobenzonitrile
CID 118490288
2-fluoro-4-[2-(4-methoxyphenyl)-1-methyl-5-[4-(methylamino)piperidin-1-yl]-6-oxo-3-pyridinyl]benzonitrile
CID 118614678
[(3S)-1-[4-chloro-3-(4-cyano-3-fluorophenyl)benzoyl]pyrrolidin-3-yl]carbamic acid
CID 135339524

Frequently Asked Questions

What is the IUPAC name of [1-[5-cyano-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid?
The IUPAC name of [1-[5-cyano-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid (CID 140869129) is [1-[5-cyano-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid.
What is the SMILES notation for [1-[5-cyano-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid?
The canonical SMILES for [1-[5-cyano-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid is Cn1c(N2CCC(NC(=O)O)CC2)nc(-c2ccc(C#N)c(F)c2)c(C#N)c1=O.
What is the InChIKey of [1-[5-cyano-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid?
The InChIKey is FNRWGRJQHAPUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17FN6O3/c1-25-17(27)14(10-22)16(11-2-3-12(9-21)15(20)8-11)24-18(25)26-6-4-13(5-7-26)23-19(28)29/h2-3,8,13,23H,4-7H2,1H3,(H,28,29).
What are the key properties of [1-[5-cyano-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid?
[1-[5-cyano-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid has a molecular weight of 396.38 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[5-cyano-4-(4-cyano-3-fluorophenyl)-1-methyl-6-oxopyrimidin-2-yl]piperidin-4-yl]carbamic acid is sourced from PubChem (CID 140869129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).