N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-ethylbenzotriazole-5-carboxamide

C21H29N7O3 — CID 26211294

IUPACN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-ethylbenzotriazole-5-carboxamide
SMILESCCCCN(C(=O)c1ccc2c(c1)nnn2CC)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H29N7O3/c1-5-7-10-26(17-18(22)27(12-13(3)4)21(31)23-19(17)29)20(30)14-8-9-16-15(11-14)24-25-28(16)6-2/h8-9,11,13H,5-7,10,12,22H2,1-4H3,(H,23,29,31)
InChIKeyRYEVMZPAWKOMFS-UHFFFAOYSA-N
MW427.51 g/mol
LogP1.99
Rot. Bonds8

About N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-ethylbenzotriazole-5-carboxamide

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-ethylbenzotriazole-5-carboxamide (PubChem CID 26211294) has the molecular formula C21H29N7O3 and a molecular weight of 427.51 g/mol. Its IUPAC name is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-ethylbenzotriazole-5-carboxamide.

Molecular Properties

Compound NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-ethylbenzotriazole-5-carboxamide
PubChem CID26211294
Molecular FormulaC21H29N7O3
Molecular Weight427.51 g/mol
Exact Mass427.23
IUPAC NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-ethylbenzotriazole-5-carboxamide
SMILESCCCCN(C(=O)c1ccc2c(c1)nnn2CC)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C21H29N7O3/c1-5-7-10-26(17-18(22)27(12-13(3)4)21(31)23-19(17)29)20(30)14-8-9-16-15(11-14)24-25-28(16)6-2/h8-9,11,13H,5-7,10,12,22H2,1-4H3,(H,23,29,31)
InChIKeyRYEVMZPAWKOMFS-UHFFFAOYSA-N
XLogP1.99
TPSA131.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butylnaphthalene-2-carboxamide
CID 26211447
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1,3-benzodioxole-5-carboxamide
CID 25162085
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-4-methoxy-3-nitrobenzamide
CID 26211500
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-4-(2-oxopiperidin-1-yl)benzamide
CID 32620204
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-3-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 36669689
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)-N-butyl-3,4-difluorobenzamide
CID 30434613
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-phenylacetamide
CID 4825571
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-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-ethoxybenzamide
CID 26211467
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-5-chloro-6-(2,2,2-trifluoroethoxy)pyridine-3-carboxamide
CID 55754521
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-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-ethylbenzotriazole-5-carboxamide?
The IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-ethylbenzotriazole-5-carboxamide (CID 26211294) is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-ethylbenzotriazole-5-carboxamide.
What is the SMILES notation for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-ethylbenzotriazole-5-carboxamide?
The canonical SMILES for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-ethylbenzotriazole-5-carboxamide is CCCCN(C(=O)c1ccc2c(c1)nnn2CC)c1c(N)n(CC(C)C)c(=O)[nH]c1=O.
What is the InChIKey of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-ethylbenzotriazole-5-carboxamide?
The InChIKey is RYEVMZPAWKOMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N7O3/c1-5-7-10-26(17-18(22)27(12-13(3)4)21(31)23-19(17)29)20(30)14-8-9-16-15(11-14)24-25-28(16)6-2/h8-9,11,13H,5-7,10,12,22H2,1-4H3,(H,23,29,31).
What are the key properties of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-ethylbenzotriazole-5-carboxamide?
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-ethylbenzotriazole-5-carboxamide has a molecular weight of 427.51 g/mol, XLogP of 1.99, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-1-ethylbenzotriazole-5-carboxamide is sourced from PubChem (CID 26211294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).