N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)bicyclo[2.2.1]heptane-2-carboxamide

C21H34N4O3 — CID 51262599

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESCCCCn1c(N)c(N(CCC(C)C)C(=O)C2CC3CCC2C3)c(=O)[nH]c1=O
InChIInChI=1S/C21H34N4O3/c1-4-5-9-25-18(22)17(19(26)23-21(25)28)24(10-8-13(2)3)20(27)16-12-14-6-7-15(16)11-14/h13-16H,4-12,22H2,1-3H3,(H,23,26,28)
InChIKeyBERQQCRGVAYYPA-UHFFFAOYSA-N
MW390.53 g/mol
LogP2.73
Rot. Bonds8

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)bicyclo[2.2.1]heptane-2-carboxamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)bicyclo[2.2.1]heptane-2-carboxamide (PubChem CID 51262599) has the molecular formula C21H34N4O3 and a molecular weight of 390.53 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)bicyclo[2.2.1]heptane-2-carboxamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)bicyclo[2.2.1]heptane-2-carboxamide
PubChem CID51262599
Molecular FormulaC21H34N4O3
Molecular Weight390.53 g/mol
Exact Mass390.26
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)bicyclo[2.2.1]heptane-2-carboxamide
SMILESCCCCn1c(N)c(N(CCC(C)C)C(=O)C2CC3CCC2C3)c(=O)[nH]c1=O
InChIInChI=1S/C21H34N4O3/c1-4-5-9-25-18(22)17(19(26)23-21(25)28)24(10-8-13(2)3)20(27)16-12-14-6-7-15(16)11-14/h13-16H,4-12,22H2,1-3H3,(H,23,26,28)
InChIKeyBERQQCRGVAYYPA-UHFFFAOYSA-N
XLogP2.73
TPSA101.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)bicyclo[2.2.1]heptane-2-carboxamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)bicyclo[2.2.1]heptane-2-carboxamide (CID 51262599) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)bicyclo[2.2.1]heptane-2-carboxamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)bicyclo[2.2.1]heptane-2-carboxamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)bicyclo[2.2.1]heptane-2-carboxamide is CCCCn1c(N)c(N(CCC(C)C)C(=O)C2CC3CCC2C3)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)bicyclo[2.2.1]heptane-2-carboxamide?
The InChIKey is BERQQCRGVAYYPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H34N4O3/c1-4-5-9-25-18(22)17(19(26)23-21(25)28)24(10-8-13(2)3)20(27)16-12-14-6-7-15(16)11-14/h13-16H,4-12,22H2,1-3H3,(H,23,26,28).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)bicyclo[2.2.1]heptane-2-carboxamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)bicyclo[2.2.1]heptane-2-carboxamide has a molecular weight of 390.53 g/mol, XLogP of 2.73, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)bicyclo[2.2.1]heptane-2-carboxamide is sourced from PubChem (CID 51262599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).