N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazole-4-carboxamide

C22H24N6O3 — CID 58081195

IUPACN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazole-4-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2ccc3c(c2)N(C)C(=O)CO3)c1
InChIInChI=1S/C22H24N6O3/c1-13-6-20(23)26-14(2)17(13)9-24-22(30)16-8-25-28(11-16)10-15-4-5-19-18(7-15)27(3)21(29)12-31-19/h4-8,11H,9-10,12H2,1-3H3,(H2,23,26)(H,24,30)
InChIKeyCMPHNRMQWUYGHK-UHFFFAOYSA-N
MW420.47 g/mol
LogP1.81
Rot. Bonds5

About N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazole-4-carboxamide

N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazole-4-carboxamide (PubChem CID 58081195) has the molecular formula C22H24N6O3 and a molecular weight of 420.47 g/mol. Its IUPAC name is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazole-4-carboxamide
PubChem CID58081195
Molecular FormulaC22H24N6O3
Molecular Weight420.47 g/mol
Exact Mass420.19
IUPAC NameN-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazole-4-carboxamide
SMILESCc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2ccc3c(c2)N(C)C(=O)CO3)c1
InChIInChI=1S/C22H24N6O3/c1-13-6-20(23)26-14(2)17(13)9-24-22(30)16-8-25-28(11-16)10-15-4-5-19-18(7-15)27(3)21(29)12-31-19/h4-8,11H,9-10,12H2,1-3H3,(H2,23,26)(H,24,30)
InChIKeyCMPHNRMQWUYGHK-UHFFFAOYSA-N
XLogP1.81
TPSA115.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.47
LogP ≤ 51.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazole-4-carboxamide?
The IUPAC name of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazole-4-carboxamide (CID 58081195) is N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazole-4-carboxamide.
What is the SMILES notation for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazole-4-carboxamide?
The canonical SMILES for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazole-4-carboxamide is Cc1cc(N)nc(C)c1CNC(=O)c1cnn(Cc2ccc3c(c2)N(C)C(=O)CO3)c1.
What is the InChIKey of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazole-4-carboxamide?
The InChIKey is CMPHNRMQWUYGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N6O3/c1-13-6-20(23)26-14(2)17(13)9-24-22(30)16-8-25-28(11-16)10-15-4-5-19-18(7-15)27(3)21(29)12-31-19/h4-8,11H,9-10,12H2,1-3H3,(H2,23,26)(H,24,30).
What are the key properties of N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazole-4-carboxamide?
N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazole-4-carboxamide has a molecular weight of 420.47 g/mol, XLogP of 1.81, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(6-amino-2,4-dimethyl-3-pyridinyl)methyl]-1-[(4-methyl-3-oxo-1,4-benzoxazin-6-yl)methyl]pyrazole-4-carboxamide is sourced from PubChem (CID 58081195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).