N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(3-chlorophenyl)-N-(2-methylpropyl)pyrazole-4-carboxamide

C22H27ClN6O3 — CID 55882538

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(3-chlorophenyl)-N-(2-methylpropyl)pyrazole-4-carboxamide
SMILESCCCCn1c(N)c(N(CC(C)C)C(=O)c2cnn(-c3cccc(Cl)c3)c2)c(=O)[nH]c1=O
InChIInChI=1S/C22H27ClN6O3/c1-4-5-9-27-19(24)18(20(30)26-22(27)32)28(12-14(2)3)21(31)15-11-25-29(13-15)17-8-6-7-16(23)10-17/h6-8,10-11,13-14H,4-5,9,12,24H2,1-3H3,(H,26,30,32)
InChIKeyPEQDJGUJXHYQPV-UHFFFAOYSA-N
MW458.95 g/mol
LogP3.06
Rot. Bonds8

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(3-chlorophenyl)-N-(2-methylpropyl)pyrazole-4-carboxamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(3-chlorophenyl)-N-(2-methylpropyl)pyrazole-4-carboxamide (PubChem CID 55882538) has the molecular formula C22H27ClN6O3 and a molecular weight of 458.95 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(3-chlorophenyl)-N-(2-methylpropyl)pyrazole-4-carboxamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(3-chlorophenyl)-N-(2-methylpropyl)pyrazole-4-carboxamide
PubChem CID55882538
Molecular FormulaC22H27ClN6O3
Molecular Weight458.95 g/mol
Exact Mass458.18
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(3-chlorophenyl)-N-(2-methylpropyl)pyrazole-4-carboxamide
SMILESCCCCn1c(N)c(N(CC(C)C)C(=O)c2cnn(-c3cccc(Cl)c3)c2)c(=O)[nH]c1=O
InChIInChI=1S/C22H27ClN6O3/c1-4-5-9-27-19(24)18(20(30)26-22(27)32)28(12-14(2)3)21(31)15-11-25-29(13-15)17-8-6-7-16(23)10-17/h6-8,10-11,13-14H,4-5,9,12,24H2,1-3H3,(H,26,30,32)
InChIKeyPEQDJGUJXHYQPV-UHFFFAOYSA-N
XLogP3.06
TPSA119.01 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.95
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-(3-chlorophenyl)pyrazole-4-carboxamide
CID 55874513
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3-methyl-N-(2-methylpropyl)benzamide
CID 8922784
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-4-methyl-N-(2-methylpropyl)benzamide
CID 8922741
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-phenylpyrazole-4-carboxamide
CID 55413295
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-3,5-dimethyl-N-(2-methylpropyl)benzamide
CID 8922762
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-1-(3-chlorophenyl)-N-methylpyrazole-4-carboxamide
CID 55883929
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-3-chloro-N-(2-methylpropyl)benzamide
CID 4825510
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-3,5-bis(trifluoromethyl)benzamide
CID 26200722
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(2-methylpropyl)-4-(1,2,4-triazol-1-ylmethyl)benzamide
CID 43038159
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-methyl-N-(2-methylpropyl)benzamide
CID 26200695
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2,5-difluoro-N-(2-methylpropyl)benzamide
CID 55376996
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55699441

Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(3-chlorophenyl)-N-(2-methylpropyl)pyrazole-4-carboxamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(3-chlorophenyl)-N-(2-methylpropyl)pyrazole-4-carboxamide (CID 55882538) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(3-chlorophenyl)-N-(2-methylpropyl)pyrazole-4-carboxamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(3-chlorophenyl)-N-(2-methylpropyl)pyrazole-4-carboxamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(3-chlorophenyl)-N-(2-methylpropyl)pyrazole-4-carboxamide is CCCCn1c(N)c(N(CC(C)C)C(=O)c2cnn(-c3cccc(Cl)c3)c2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(3-chlorophenyl)-N-(2-methylpropyl)pyrazole-4-carboxamide?
The InChIKey is PEQDJGUJXHYQPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN6O3/c1-4-5-9-27-19(24)18(20(30)26-22(27)32)28(12-14(2)3)21(31)15-11-25-29(13-15)17-8-6-7-16(23)10-17/h6-8,10-11,13-14H,4-5,9,12,24H2,1-3H3,(H,26,30,32).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(3-chlorophenyl)-N-(2-methylpropyl)pyrazole-4-carboxamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(3-chlorophenyl)-N-(2-methylpropyl)pyrazole-4-carboxamide has a molecular weight of 458.95 g/mol, XLogP of 3.06, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-1-(3-chlorophenyl)-N-(2-methylpropyl)pyrazole-4-carboxamide is sourced from PubChem (CID 55882538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).