N-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide

C21H19ClF2N4O3 — CID 137223781

IUPACN-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(-c2nc(-c3ccc(OC(F)F)nc3)cc(=O)[nH]2)c1
InChIInChI=1S/C21H19ClF2N4O3/c1-11(2)20(30)26-9-12-3-5-15(22)14(7-12)19-27-16(8-17(29)28-19)13-4-6-18(25-10-13)31-21(23)24/h3-8,10-11,21H,9H2,1-2H3,(H,26,30)(H,27,28,29)
InChIKeyQIDNCEBDSLQSKR-UHFFFAOYSA-N
MW448.86 g/mol
LogP4.03
Rot. Bonds7

About N-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide

N-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide (PubChem CID 137223781) has the molecular formula C21H19ClF2N4O3 and a molecular weight of 448.86 g/mol. Its IUPAC name is N-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
PubChem CID137223781
Molecular FormulaC21H19ClF2N4O3
Molecular Weight448.86 g/mol
Exact Mass448.11
IUPAC NameN-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)C(=O)NCc1ccc(Cl)c(-c2nc(-c3ccc(OC(F)F)nc3)cc(=O)[nH]2)c1
InChIInChI=1S/C21H19ClF2N4O3/c1-11(2)20(30)26-9-12-3-5-15(22)14(7-12)19-27-16(8-17(29)28-19)13-4-6-18(25-10-13)31-21(23)24/h3-8,10-11,21H,9H2,1-2H3,(H,26,30)(H,27,28,29)
InChIKeyQIDNCEBDSLQSKR-UHFFFAOYSA-N
XLogP4.03
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.86
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide (CID 137223781) is N-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide is CC(C)C(=O)NCc1ccc(Cl)c(-c2nc(-c3ccc(OC(F)F)nc3)cc(=O)[nH]2)c1.
What is the InChIKey of N-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
The InChIKey is QIDNCEBDSLQSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClF2N4O3/c1-11(2)20(30)26-9-12-3-5-15(22)14(7-12)19-27-16(8-17(29)28-19)13-4-6-18(25-10-13)31-21(23)24/h3-8,10-11,21H,9H2,1-2H3,(H,26,30)(H,27,28,29).
What are the key properties of N-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide?
N-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide has a molecular weight of 448.86 g/mol, XLogP of 4.03, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 137223781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).