N-[[4-chloro-2-fluoro-3-[4-(5-methyl-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide

C21H24ClFN4O2 — CID 155883350

IUPACN-[[4-chloro-2-fluoro-3-[4-(5-methyl-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCc1cncc(C2CC(=O)NC(c3c(Cl)ccc(CNC(=O)C(C)C)c3F)N2)c1
InChIInChI=1S/C21H24ClFN4O2/c1-11(2)21(29)25-10-13-4-5-15(22)18(19(13)23)20-26-16(7-17(28)27-20)14-6-12(3)8-24-9-14/h4-6,8-9,11,16,20,26H,7,10H2,1-3H3,(H,25,29)(H,27,28)
InChIKeyCJUUZTLAXJXKCU-UHFFFAOYSA-N
MW418.90 g/mol
LogP3.30
Rot. Bonds5

About N-[[4-chloro-2-fluoro-3-[4-(5-methyl-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide

N-[[4-chloro-2-fluoro-3-[4-(5-methyl-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide (PubChem CID 155883350) has the molecular formula C21H24ClFN4O2 and a molecular weight of 418.90 g/mol. Its IUPAC name is N-[[4-chloro-2-fluoro-3-[4-(5-methyl-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-2-fluoro-3-[4-(5-methyl-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
PubChem CID155883350
Molecular FormulaC21H24ClFN4O2
Molecular Weight418.90 g/mol
Exact Mass418.16
IUPAC NameN-[[4-chloro-2-fluoro-3-[4-(5-methyl-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCc1cncc(C2CC(=O)NC(c3c(Cl)ccc(CNC(=O)C(C)C)c3F)N2)c1
InChIInChI=1S/C21H24ClFN4O2/c1-11(2)21(29)25-10-13-4-5-15(22)18(19(13)23)20-26-16(7-17(28)27-20)14-6-12(3)8-24-9-14/h4-6,8-9,11,16,20,26H,7,10H2,1-3H3,(H,25,29)(H,27,28)
InChIKeyCJUUZTLAXJXKCU-UHFFFAOYSA-N
XLogP3.30
TPSA83.12 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.90
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-fluoro-3-[4-(5-methyl-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-chloro-2-fluoro-3-[4-(5-methyl-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide (CID 155883350) is N-[[4-chloro-2-fluoro-3-[4-(5-methyl-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-chloro-2-fluoro-3-[4-(5-methyl-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-chloro-2-fluoro-3-[4-(5-methyl-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide is Cc1cncc(C2CC(=O)NC(c3c(Cl)ccc(CNC(=O)C(C)C)c3F)N2)c1.
What is the InChIKey of N-[[4-chloro-2-fluoro-3-[4-(5-methyl-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The InChIKey is CJUUZTLAXJXKCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClFN4O2/c1-11(2)21(29)25-10-13-4-5-15(22)18(19(13)23)20-26-16(7-17(28)27-20)14-6-12(3)8-24-9-14/h4-6,8-9,11,16,20,26H,7,10H2,1-3H3,(H,25,29)(H,27,28).
What are the key properties of N-[[4-chloro-2-fluoro-3-[4-(5-methyl-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
N-[[4-chloro-2-fluoro-3-[4-(5-methyl-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide has a molecular weight of 418.90 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-fluoro-3-[4-(5-methyl-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).