6-[[(1S)-1-(2,5-difluorocyclohexa-2,4-dien-1-yl)ethyl]amino]-3-propan-2-yl-1H-pyrimidine-2,4-dione

C15H19F2N3O2 — CID 155084404

IUPAC6-[[(1S)-1-(2,5-difluorocyclohexa-2,4-dien-1-yl)ethyl]amino]-3-propan-2-yl-1H-pyrimidine-2,4-dione
SMILESCC(C)n1c(=O)cc(N[C@@H](C)C2CC(F)=CC=C2F)[nH]c1=O
InChIInChI=1S/C15H19F2N3O2/c1-8(2)20-14(21)7-13(19-15(20)22)18-9(3)11-6-10(16)4-5-12(11)17/h4-5,7-9,11,18H,6H2,1-3H3,(H,19,22)/t9-,11?/m0/s1
InChIKeyADYSXUZBQOUHFD-FTNKSUMCSA-N
MW311.33 g/mol
LogP2.64
Rot. Bonds4

About 6-[[(1S)-1-(2,5-difluorocyclohexa-2,4-dien-1-yl)ethyl]amino]-3-propan-2-yl-1H-pyrimidine-2,4-dione

6-[[(1S)-1-(2,5-difluorocyclohexa-2,4-dien-1-yl)ethyl]amino]-3-propan-2-yl-1H-pyrimidine-2,4-dione (PubChem CID 155084404) has the molecular formula C15H19F2N3O2 and a molecular weight of 311.33 g/mol. Its IUPAC name is 6-[[(1S)-1-(2,5-difluorocyclohexa-2,4-dien-1-yl)ethyl]amino]-3-propan-2-yl-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-[[(1S)-1-(2,5-difluorocyclohexa-2,4-dien-1-yl)ethyl]amino]-3-propan-2-yl-1H-pyrimidine-2,4-dione
PubChem CID155084404
Molecular FormulaC15H19F2N3O2
Molecular Weight311.33 g/mol
Exact Mass311.14
IUPAC Name6-[[(1S)-1-(2,5-difluorocyclohexa-2,4-dien-1-yl)ethyl]amino]-3-propan-2-yl-1H-pyrimidine-2,4-dione
SMILESCC(C)n1c(=O)cc(N[C@@H](C)C2CC(F)=CC=C2F)[nH]c1=O
InChIInChI=1S/C15H19F2N3O2/c1-8(2)20-14(21)7-13(19-15(20)22)18-9(3)11-6-10(16)4-5-12(11)17/h4-5,7-9,11,18H,6H2,1-3H3,(H,19,22)/t9-,11?/m0/s1
InChIKeyADYSXUZBQOUHFD-FTNKSUMCSA-N
XLogP2.64
TPSA66.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-[[(1S)-1-(2,5-difluorocyclohexa-2,4-dien-1-yl)ethyl]amino]-3-propan-2-yl-1H-pyrimidine-2,4-dione?
The IUPAC name of 6-[[(1S)-1-(2,5-difluorocyclohexa-2,4-dien-1-yl)ethyl]amino]-3-propan-2-yl-1H-pyrimidine-2,4-dione (CID 155084404) is 6-[[(1S)-1-(2,5-difluorocyclohexa-2,4-dien-1-yl)ethyl]amino]-3-propan-2-yl-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 6-[[(1S)-1-(2,5-difluorocyclohexa-2,4-dien-1-yl)ethyl]amino]-3-propan-2-yl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 6-[[(1S)-1-(2,5-difluorocyclohexa-2,4-dien-1-yl)ethyl]amino]-3-propan-2-yl-1H-pyrimidine-2,4-dione is CC(C)n1c(=O)cc(N[C@@H](C)C2CC(F)=CC=C2F)[nH]c1=O.
What is the InChIKey of 6-[[(1S)-1-(2,5-difluorocyclohexa-2,4-dien-1-yl)ethyl]amino]-3-propan-2-yl-1H-pyrimidine-2,4-dione?
The InChIKey is ADYSXUZBQOUHFD-FTNKSUMCSA-N. The full InChI is InChI=1S/C15H19F2N3O2/c1-8(2)20-14(21)7-13(19-15(20)22)18-9(3)11-6-10(16)4-5-12(11)17/h4-5,7-9,11,18H,6H2,1-3H3,(H,19,22)/t9-,11?/m0/s1.
What are the key properties of 6-[[(1S)-1-(2,5-difluorocyclohexa-2,4-dien-1-yl)ethyl]amino]-3-propan-2-yl-1H-pyrimidine-2,4-dione?
6-[[(1S)-1-(2,5-difluorocyclohexa-2,4-dien-1-yl)ethyl]amino]-3-propan-2-yl-1H-pyrimidine-2,4-dione has a molecular weight of 311.33 g/mol, XLogP of 2.64, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(1S)-1-(2,5-difluorocyclohexa-2,4-dien-1-yl)ethyl]amino]-3-propan-2-yl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 155084404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).