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

C21H25ClN4O3 — CID 155883259

IUPACN-[[4-chloro-3-[4-(6-methoxy-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCOc1ccc(C2CC(=O)NC(c3cc(CNC(=O)C(C)C)ccc3Cl)N2)cn1
InChIInChI=1S/C21H25ClN4O3/c1-12(2)21(28)24-10-13-4-6-16(22)15(8-13)20-25-17(9-18(27)26-20)14-5-7-19(29-3)23-11-14/h4-8,11-12,17,20,25H,9-10H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyBAUMQIDCKBNGPH-UHFFFAOYSA-N
MW416.91 g/mol
LogP2.87
Rot. Bonds6

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

N-[[4-chloro-3-[4-(6-methoxy-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide (PubChem CID 155883259) has the molecular formula C21H25ClN4O3 and a molecular weight of 416.91 g/mol. Its IUPAC name is N-[[4-chloro-3-[4-(6-methoxy-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[4-(6-methoxy-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
PubChem CID155883259
Molecular FormulaC21H25ClN4O3
Molecular Weight416.91 g/mol
Exact Mass416.16
IUPAC NameN-[[4-chloro-3-[4-(6-methoxy-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCOc1ccc(C2CC(=O)NC(c3cc(CNC(=O)C(C)C)ccc3Cl)N2)cn1
InChIInChI=1S/C21H25ClN4O3/c1-12(2)21(28)24-10-13-4-6-16(22)15(8-13)20-25-17(9-18(27)26-20)14-5-7-19(29-3)23-11-14/h4-8,11-12,17,20,25H,9-10H2,1-3H3,(H,24,28)(H,26,27)
InChIKeyBAUMQIDCKBNGPH-UHFFFAOYSA-N
XLogP2.87
TPSA92.35 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.91
LogP ≤ 52.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-3-[4-(6-methoxy-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-chloro-3-[4-(6-methoxy-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide (CID 155883259) is N-[[4-chloro-3-[4-(6-methoxy-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-chloro-3-[4-(6-methoxy-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-chloro-3-[4-(6-methoxy-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide is COc1ccc(C2CC(=O)NC(c3cc(CNC(=O)C(C)C)ccc3Cl)N2)cn1.
What is the InChIKey of N-[[4-chloro-3-[4-(6-methoxy-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The InChIKey is BAUMQIDCKBNGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClN4O3/c1-12(2)21(28)24-10-13-4-6-16(22)15(8-13)20-25-17(9-18(27)26-20)14-5-7-19(29-3)23-11-14/h4-8,11-12,17,20,25H,9-10H2,1-3H3,(H,24,28)(H,26,27).
What are the key properties of N-[[4-chloro-3-[4-(6-methoxy-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
N-[[4-chloro-3-[4-(6-methoxy-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide has a molecular weight of 416.91 g/mol, XLogP of 2.87, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-3-[4-(6-methoxy-3-pyridinyl)-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).