N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[cycloheptyl(methyl)amino]acetamide

C22H39N5O3 — CID 16577832

IUPACN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[cycloheptyl(methyl)amino]acetamide
SMILESCCCCN(C(=O)CN(C)C1CCCCCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C22H39N5O3/c1-5-6-13-26(18(28)15-25(4)17-11-9-7-8-10-12-17)19-20(23)27(14-16(2)3)22(30)24-21(19)29/h16-17H,5-15,23H2,1-4H3,(H,24,29,30)
InChIKeyHDXCVXBVAPLZCF-UHFFFAOYSA-N
MW421.59 g/mol
LogP2.56
Rot. Bonds9

About N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[cycloheptyl(methyl)amino]acetamide

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[cycloheptyl(methyl)amino]acetamide (PubChem CID 16577832) has the molecular formula C22H39N5O3 and a molecular weight of 421.59 g/mol. Its IUPAC name is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[cycloheptyl(methyl)amino]acetamide.

Molecular Properties

Compound NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[cycloheptyl(methyl)amino]acetamide
PubChem CID16577832
Molecular FormulaC22H39N5O3
Molecular Weight421.59 g/mol
Exact Mass421.31
IUPAC NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[cycloheptyl(methyl)amino]acetamide
SMILESCCCCN(C(=O)CN(C)C1CCCCCC1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C22H39N5O3/c1-5-6-13-26(18(28)15-25(4)17-11-9-7-8-10-12-17)19-20(23)27(14-16(2)3)22(30)24-21(19)29/h16-17H,5-15,23H2,1-4H3,(H,24,29,30)
InChIKeyHDXCVXBVAPLZCF-UHFFFAOYSA-N
XLogP2.56
TPSA104.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.59
LogP ≤ 52.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[cycloheptyl(methyl)amino]acetamide?
The IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[cycloheptyl(methyl)amino]acetamide (CID 16577832) is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[cycloheptyl(methyl)amino]acetamide.
What is the SMILES notation for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[cycloheptyl(methyl)amino]acetamide?
The canonical SMILES for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[cycloheptyl(methyl)amino]acetamide is CCCCN(C(=O)CN(C)C1CCCCCC1)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-2-[cycloheptyl(methyl)amino]acetamide?
The InChIKey is HDXCVXBVAPLZCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H39N5O3/c1-5-6-13-26(18(28)15-25(4)17-11-9-7-8-10-12-17)19-20(23)27(14-16(2)3)22(30)24-21(19)29/h16-17H,5-15,23H2,1-4H3,(H,24,29,30).
What are the key properties of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[cycloheptyl(methyl)amino]acetamide?
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-butyl-2-[cycloheptyl(methyl)amino]acetamide has a molecular weight of 421.59 g/mol, XLogP of 2.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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-2-[cycloheptyl(methyl)amino]acetamide is sourced from PubChem (CID 16577832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).