6-[[(1S)-1-(4,4-difluorocyclohexyl)ethyl]amino]-3-propan-2-yl-1H-pyrimidine-2,4-dione

C15H23F2N3O2 — CID 86345920

IUPAC6-[[(1S)-1-(4,4-difluorocyclohexyl)ethyl]amino]-3-propan-2-yl-1H-pyrimidine-2,4-dione
SMILESCC(C)n1c(=O)cc(N[C@@H](C)C2CCC(F)(F)CC2)[nH]c1=O
InChIInChI=1S/C15H23F2N3O2/c1-9(2)20-13(21)8-12(19-14(20)22)18-10(3)11-4-6-15(16,17)7-5-11/h8-11,18H,4-7H2,1-3H3,(H,19,22)/t10-/m0/s1
InChIKeyPXNHEKXMPVFUIW-JTQLQIEISA-N
MW315.36 g/mol
LogP2.74
Rot. Bonds4

About 6-[[(1S)-1-(4,4-difluorocyclohexyl)ethyl]amino]-3-propan-2-yl-1H-pyrimidine-2,4-dione

6-[[(1S)-1-(4,4-difluorocyclohexyl)ethyl]amino]-3-propan-2-yl-1H-pyrimidine-2,4-dione (PubChem CID 86345920) has the molecular formula C15H23F2N3O2 and a molecular weight of 315.36 g/mol. Its IUPAC name is 6-[[(1S)-1-(4,4-difluorocyclohexyl)ethyl]amino]-3-propan-2-yl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[(1S)-1-(4,4-difluorocyclohexyl)ethyl]amino]-3-propan-2-yl-1H-pyrimidine-2,4-dione
PubChem CID86345920
Molecular FormulaC15H23F2N3O2
Molecular Weight315.36 g/mol
Exact Mass315.18
IUPAC Name6-[[(1S)-1-(4,4-difluorocyclohexyl)ethyl]amino]-3-propan-2-yl-1H-pyrimidine-2,4-dione
SMILESCC(C)n1c(=O)cc(N[C@@H](C)C2CCC(F)(F)CC2)[nH]c1=O
InChIInChI=1S/C15H23F2N3O2/c1-9(2)20-13(21)8-12(19-14(20)22)18-10(3)11-4-6-15(16,17)7-5-11/h8-11,18H,4-7H2,1-3H3,(H,19,22)/t10-/m0/s1
InChIKeyPXNHEKXMPVFUIW-JTQLQIEISA-N
XLogP2.74
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.36
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1S)-1-(4,4-difluorocyclohexyl)ethyl]amino]-3-propan-2-yl-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[[(1S)-1-(4,4-difluorocyclohexyl)ethyl]amino]-3-propan-2-yl-1H-pyrimidine-2,4-dione (CID 86345920) is 6-[[(1S)-1-(4,4-difluorocyclohexyl)ethyl]amino]-3-propan-2-yl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[[(1S)-1-(4,4-difluorocyclohexyl)ethyl]amino]-3-propan-2-yl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[[(1S)-1-(4,4-difluorocyclohexyl)ethyl]amino]-3-propan-2-yl-1H-pyrimidine-2,4-dione is CC(C)n1c(=O)cc(N[C@@H](C)C2CCC(F)(F)CC2)[nH]c1=O.
What is the InChIKey of 6-[[(1S)-1-(4,4-difluorocyclohexyl)ethyl]amino]-3-propan-2-yl-1H-pyrimidine-2,4-dione?
The InChIKey is PXNHEKXMPVFUIW-JTQLQIEISA-N. The full InChI is InChI=1S/C15H23F2N3O2/c1-9(2)20-13(21)8-12(19-14(20)22)18-10(3)11-4-6-15(16,17)7-5-11/h8-11,18H,4-7H2,1-3H3,(H,19,22)/t10-/m0/s1.
What are the key properties of 6-[[(1S)-1-(4,4-difluorocyclohexyl)ethyl]amino]-3-propan-2-yl-1H-pyrimidine-2,4-dione?
6-[[(1S)-1-(4,4-difluorocyclohexyl)ethyl]amino]-3-propan-2-yl-1H-pyrimidine-2,4-dione has a molecular weight of 315.36 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S)-1-(4,4-difluorocyclohexyl)ethyl]amino]-3-propan-2-yl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 86345920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).