6-amino-5-[2-[(2R)-2-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]acetyl]-3-ethyl-1-[(4-fluorophenyl)methyl]pyrimidine-2,4-dione

C26H32F3N5O4 — CID 169167799

IUPAC6-amino-5-[2-[(2R)-2-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]acetyl]-3-ethyl-1-[(4-fluorophenyl)methyl]pyrimidine-2,4-dione
SMILESCCn1c(=O)c(C(=O)CN2CCCC[C@@H]2C(=O)N2CCC(F)(F)CC2)c(N)n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C26H32F3N5O4/c1-2-33-24(37)21(22(30)34(25(33)38)15-17-6-8-18(27)9-7-17)20(35)16-32-12-4-3-5-19(32)23(36)31-13-10-26(28,29)11-14-31/h6-9,19H,2-5,10-16,30H2,1H3/t19-/m1/s1
InChIKeyDFMXKGZRCRZDCZ-LJQANCHMSA-N
MW535.57 g/mol
LogP2.09
Rot. Bonds7

About 6-amino-5-[2-[(2R)-2-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]acetyl]-3-ethyl-1-[(4-fluorophenyl)methyl]pyrimidine-2,4-dione

6-amino-5-[2-[(2R)-2-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]acetyl]-3-ethyl-1-[(4-fluorophenyl)methyl]pyrimidine-2,4-dione (PubChem CID 169167799) has the molecular formula C26H32F3N5O4 and a molecular weight of 535.57 g/mol. Its IUPAC name is 6-amino-5-[2-[(2R)-2-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]acetyl]-3-ethyl-1-[(4-fluorophenyl)methyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name6-amino-5-[2-[(2R)-2-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]acetyl]-3-ethyl-1-[(4-fluorophenyl)methyl]pyrimidine-2,4-dione
PubChem CID169167799
Molecular FormulaC26H32F3N5O4
Molecular Weight535.57 g/mol
Exact Mass535.24
IUPAC Name6-amino-5-[2-[(2R)-2-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]acetyl]-3-ethyl-1-[(4-fluorophenyl)methyl]pyrimidine-2,4-dione
SMILESCCn1c(=O)c(C(=O)CN2CCCC[C@@H]2C(=O)N2CCC(F)(F)CC2)c(N)n(Cc2ccc(F)cc2)c1=O
InChIInChI=1S/C26H32F3N5O4/c1-2-33-24(37)21(22(30)34(25(33)38)15-17-6-8-18(27)9-7-17)20(35)16-32-12-4-3-5-19(32)23(36)31-13-10-26(28,29)11-14-31/h6-9,19H,2-5,10-16,30H2,1H3/t19-/m1/s1
InChIKeyDFMXKGZRCRZDCZ-LJQANCHMSA-N
XLogP2.09
TPSA110.64 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500535.57
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 6-amino-5-[2-[(2R)-2-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]acetyl]-3-ethyl-1-[(4-fluorophenyl)methyl]pyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[2-[(2R)-2-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]acetyl]-3-ethyl-1-[(4-fluorophenyl)methyl]pyrimidine-2,4-dione (CID 169167799) is 6-amino-5-[2-[(2R)-2-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]acetyl]-3-ethyl-1-[(4-fluorophenyl)methyl]pyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[2-[(2R)-2-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]acetyl]-3-ethyl-1-[(4-fluorophenyl)methyl]pyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[2-[(2R)-2-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]acetyl]-3-ethyl-1-[(4-fluorophenyl)methyl]pyrimidine-2,4-dione is CCn1c(=O)c(C(=O)CN2CCCC[C@@H]2C(=O)N2CCC(F)(F)CC2)c(N)n(Cc2ccc(F)cc2)c1=O.
What is the InChIKey of 6-amino-5-[2-[(2R)-2-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]acetyl]-3-ethyl-1-[(4-fluorophenyl)methyl]pyrimidine-2,4-dione?
The InChIKey is DFMXKGZRCRZDCZ-LJQANCHMSA-N. The full InChI is InChI=1S/C26H32F3N5O4/c1-2-33-24(37)21(22(30)34(25(33)38)15-17-6-8-18(27)9-7-17)20(35)16-32-12-4-3-5-19(32)23(36)31-13-10-26(28,29)11-14-31/h6-9,19H,2-5,10-16,30H2,1H3/t19-/m1/s1.
What are the key properties of 6-amino-5-[2-[(2R)-2-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]acetyl]-3-ethyl-1-[(4-fluorophenyl)methyl]pyrimidine-2,4-dione?
6-amino-5-[2-[(2R)-2-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]acetyl]-3-ethyl-1-[(4-fluorophenyl)methyl]pyrimidine-2,4-dione has a molecular weight of 535.57 g/mol, XLogP of 2.09, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[2-[(2R)-2-(4,4-difluoropiperidine-1-carbonyl)piperidin-1-yl]acetyl]-3-ethyl-1-[(4-fluorophenyl)methyl]pyrimidine-2,4-dione is sourced from PubChem (CID 169167799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).