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

C20H17ClF2N4O3 — CID 137301857

IUPACN-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]propanamide
SMILESCCC(=O)NCc1ccc(Cl)c(-c2nc(-c3ccc(OC(F)F)nc3)cc(=O)[nH]2)c1
InChIInChI=1S/C20H17ClF2N4O3/c1-2-16(28)24-9-11-3-5-14(21)13(7-11)19-26-15(8-17(29)27-19)12-4-6-18(25-10-12)30-20(22)23/h3-8,10,20H,2,9H2,1H3,(H,24,28)(H,26,27,29)
InChIKeyISEPYSYWXZGMCB-UHFFFAOYSA-N
MW434.83 g/mol
LogP3.78
Rot. Bonds7

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

N-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]propanamide (PubChem CID 137301857) has the molecular formula C20H17ClF2N4O3 and a molecular weight of 434.83 g/mol. Its IUPAC name is N-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]propanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]propanamide
PubChem CID137301857
Molecular FormulaC20H17ClF2N4O3
Molecular Weight434.83 g/mol
Exact Mass434.10
IUPAC NameN-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]propanamide
SMILESCCC(=O)NCc1ccc(Cl)c(-c2nc(-c3ccc(OC(F)F)nc3)cc(=O)[nH]2)c1
InChIInChI=1S/C20H17ClF2N4O3/c1-2-16(28)24-9-11-3-5-14(21)13(7-11)19-26-15(8-17(29)27-19)12-4-6-18(25-10-12)30-20(22)23/h3-8,10,20H,2,9H2,1H3,(H,24,28)(H,26,27,29)
InChIKeyISEPYSYWXZGMCB-UHFFFAOYSA-N
XLogP3.78
TPSA96.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.83
LogP ≤ 53.78
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]propanamide?
The IUPAC name of N-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]propanamide (CID 137301857) is N-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]propanamide.
What is the SMILES notation for N-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]propanamide?
The canonical SMILES for N-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]propanamide is CCC(=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]propanamide?
The InChIKey is ISEPYSYWXZGMCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClF2N4O3/c1-2-16(28)24-9-11-3-5-14(21)13(7-11)19-26-15(8-17(29)27-19)12-4-6-18(25-10-12)30-20(22)23/h3-8,10,20H,2,9H2,1H3,(H,24,28)(H,26,27,29).
What are the key properties of N-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]propanamide?
N-[[4-chloro-3-[4-[6-(difluoromethoxy)-3-pyridinyl]-6-oxo-1H-pyrimidin-2-yl]phenyl]methyl]propanamide has a molecular weight of 434.83 g/mol, XLogP of 3.78, 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]propanamide is sourced from PubChem (CID 137301857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).