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

C22H30ClN5O2 — CID 155883275

IUPACN-[[4-chloro-3-[4-[1-(2-methylpropyl)pyrazol-4-yl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)Cn1cc(C2CC(=O)NC(c3cc(CNC(=O)C(C)C)ccc3Cl)N2)cn1
InChIInChI=1S/C22H30ClN5O2/c1-13(2)11-28-12-16(10-25-28)19-8-20(29)27-21(26-19)17-7-15(5-6-18(17)23)9-24-22(30)14(3)4/h5-7,10,12-14,19,21,26H,8-9,11H2,1-4H3,(H,24,30)(H,27,29)
InChIKeyKKAXKGYBTZMHED-UHFFFAOYSA-N
MW431.97 g/mol
LogP3.31
Rot. Bonds7

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

N-[[4-chloro-3-[4-[1-(2-methylpropyl)pyrazol-4-yl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide (PubChem CID 155883275) has the molecular formula C22H30ClN5O2 and a molecular weight of 431.97 g/mol. Its IUPAC name is N-[[4-chloro-3-[4-[1-(2-methylpropyl)pyrazol-4-yl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[[4-chloro-3-[4-[1-(2-methylpropyl)pyrazol-4-yl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
PubChem CID155883275
Molecular FormulaC22H30ClN5O2
Molecular Weight431.97 g/mol
Exact Mass431.21
IUPAC NameN-[[4-chloro-3-[4-[1-(2-methylpropyl)pyrazol-4-yl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide
SMILESCC(C)Cn1cc(C2CC(=O)NC(c3cc(CNC(=O)C(C)C)ccc3Cl)N2)cn1
InChIInChI=1S/C22H30ClN5O2/c1-13(2)11-28-12-16(10-25-28)19-8-20(29)27-21(26-19)17-7-15(5-6-18(17)23)9-24-22(30)14(3)4/h5-7,10,12-14,19,21,26H,8-9,11H2,1-4H3,(H,24,30)(H,27,29)
InChIKeyKKAXKGYBTZMHED-UHFFFAOYSA-N
XLogP3.31
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.97
LogP ≤ 53.31
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-[1-(2-methylpropyl)pyrazol-4-yl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The IUPAC name of N-[[4-chloro-3-[4-[1-(2-methylpropyl)pyrazol-4-yl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide (CID 155883275) is N-[[4-chloro-3-[4-[1-(2-methylpropyl)pyrazol-4-yl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide.
What is the SMILES notation for N-[[4-chloro-3-[4-[1-(2-methylpropyl)pyrazol-4-yl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The canonical SMILES for N-[[4-chloro-3-[4-[1-(2-methylpropyl)pyrazol-4-yl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide is CC(C)Cn1cc(C2CC(=O)NC(c3cc(CNC(=O)C(C)C)ccc3Cl)N2)cn1.
What is the InChIKey of N-[[4-chloro-3-[4-[1-(2-methylpropyl)pyrazol-4-yl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
The InChIKey is KKAXKGYBTZMHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN5O2/c1-13(2)11-28-12-16(10-25-28)19-8-20(29)27-21(26-19)17-7-15(5-6-18(17)23)9-24-22(30)14(3)4/h5-7,10,12-14,19,21,26H,8-9,11H2,1-4H3,(H,24,30)(H,27,29).
What are the key properties of N-[[4-chloro-3-[4-[1-(2-methylpropyl)pyrazol-4-yl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide?
N-[[4-chloro-3-[4-[1-(2-methylpropyl)pyrazol-4-yl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide has a molecular weight of 431.97 g/mol, XLogP of 3.31, 7 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-[1-(2-methylpropyl)pyrazol-4-yl]-6-oxo-1,3-diazinan-2-yl]phenyl]methyl]-2-methylpropanamide is sourced from PubChem (CID 155883275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).