5-[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]pentanamide

C21H19ClF2N4O3 — CID 175208680

IUPAC5-[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]pentanamide
SMILESNC(=O)CCCCc1ccc(Cl)c(-c2nc(-c3ccc(OC(F)F)nc3)cc(=O)[nH]2)c1
InChIInChI=1S/C21H19ClF2N4O3/c22-15-7-5-12(3-1-2-4-17(25)29)9-14(15)20-27-16(10-18(30)28-20)13-6-8-19(26-11-13)31-21(23)24/h5-11,21H,1-4H2,(H2,25,29)(H,27,28,30)
InChIKeyBHIRQDVLQULKIZ-UHFFFAOYSA-N
MW448.86 g/mol
LogP3.95
Rot. Bonds9

About 5-[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]pentanamide

5-[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]pentanamide (PubChem CID 175208680) has the molecular formula C21H19ClF2N4O3 and a molecular weight of 448.86 g/mol. Its IUPAC name is 5-[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]pentanamide.

Molecular Properties

Compound Name5-[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]pentanamide
PubChem CID175208680
Molecular FormulaC21H19ClF2N4O3
Molecular Weight448.86 g/mol
Exact Mass448.11
IUPAC Name5-[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]pentanamide
SMILESNC(=O)CCCCc1ccc(Cl)c(-c2nc(-c3ccc(OC(F)F)nc3)cc(=O)[nH]2)c1
InChIInChI=1S/C21H19ClF2N4O3/c22-15-7-5-12(3-1-2-4-17(25)29)9-14(15)20-27-16(10-18(30)28-20)13-6-8-19(26-11-13)31-21(23)24/h5-11,21H,1-4H2,(H2,25,29)(H,27,28,30)
InChIKeyBHIRQDVLQULKIZ-UHFFFAOYSA-N
XLogP3.95
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.86
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-methylphenyl]-2,2-dimethylpropanamide
CID 175215669
5-[3-[4-[6-(oxan-4-ylmethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]pentanamide
CID 175210073
N-[[4-chloro-3-[4-[6-(2,2-difluoroethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]propanamide
CID 137301917
N-[[4-chloro-3-[4-[4-(difluoromethyl)phenyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137223794
N-[[4-chloro-2-fluoro-3-[4-[6-(1-fluoroethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]butanamide
CID 166797958
2-[2-chloro-5-[(2-methylpropylamino)methyl]phenyl]-4-[6-[(6-methyl-3-pyridinyl)methoxy]-3-pyridinyl]-1H-pyrimidin-6-one
CID 150403621
N-[[4-chloro-3-[4-[4-(difluoromethoxy)-2-fluorophenyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137223804
N-[[4-chloro-3-[4-[6-[(3-ethyloxetan-3-yl)methoxy]-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137301823
N-[[4-chloro-3-[4-(2-cyclopropylpyrimidin-5-yl)-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
CID 137301908
N-[[4-chloro-3-(6-oxo-4-phenyl-1H-pyrimidin-2-yl)phenyl]methyl]-2-methylpropanamide
CID 137223816
N-[[3-[4-(6-methoxy-3-pyridinyl)-6-oxo-1H-pyrimidin-2-yl]-4-(trifluoromethyl)phenyl]methyl]-2-methylpropanamide
CID 137301987
3-[3-[4-(1-tert-butylpyrazol-4-yl)-6-oxo-1H-pyrimidin-2-yl]-4-chlorophenyl]-2,2-dimethylpropanamide
CID 175208704

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]pentanamide?
The IUPAC name of 5-[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]pentanamide (CID 175208680) is 5-[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]pentanamide.
What is the SMILES notation for 5-[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]pentanamide?
The canonical SMILES for 5-[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]pentanamide is NC(=O)CCCCc1ccc(Cl)c(-c2nc(-c3ccc(OC(F)F)nc3)cc(=O)[nH]2)c1.
What is the InChIKey of 5-[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]pentanamide?
The InChIKey is BHIRQDVLQULKIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N4O3/c22-15-7-5-12(3-1-2-4-17(25)29)9-14(15)20-27-16(10-18(30)28-20)13-6-8-19(26-11-13)31-21(23)24/h5-11,21H,1-4H2,(H2,25,29)(H,27,28,30).
What are the key properties of 5-[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]pentanamide?
5-[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]pentanamide has a molecular weight of 448.86 g/mol, XLogP of 3.95, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]pentanamide is sourced from PubChem (CID 175208680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).