N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-methyl-N-(2-methylpropyl)quinoline-4-carboxamide

C23H29N5O3 — CID 18084102

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-methyl-N-(2-methylpropyl)quinoline-4-carboxamide
SMILESCCCCn1c(N)c(N(CC(C)C)C(=O)c2cc(C)nc3ccccc23)c(=O)[nH]c1=O
InChIInChI=1S/C23H29N5O3/c1-5-6-11-27-20(24)19(21(29)26-23(27)31)28(13-14(2)3)22(30)17-12-15(4)25-18-10-8-7-9-16(17)18/h7-10,12,14H,5-6,11,13,24H2,1-4H3,(H,26,29,31)
InChIKeyDYYGMERSKALAOA-UHFFFAOYSA-N
MW423.52 g/mol
LogP3.08
Rot. Bonds7

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-methyl-N-(2-methylpropyl)quinoline-4-carboxamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-methyl-N-(2-methylpropyl)quinoline-4-carboxamide (PubChem CID 18084102) has the molecular formula C23H29N5O3 and a molecular weight of 423.52 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-methyl-N-(2-methylpropyl)quinoline-4-carboxamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-methyl-N-(2-methylpropyl)quinoline-4-carboxamide
PubChem CID18084102
Molecular FormulaC23H29N5O3
Molecular Weight423.52 g/mol
Exact Mass423.23
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-methyl-N-(2-methylpropyl)quinoline-4-carboxamide
SMILESCCCCn1c(N)c(N(CC(C)C)C(=O)c2cc(C)nc3ccccc23)c(=O)[nH]c1=O
InChIInChI=1S/C23H29N5O3/c1-5-6-11-27-20(24)19(21(29)26-23(27)31)28(13-14(2)3)22(30)17-12-15(4)25-18-10-8-7-9-16(17)18/h7-10,12,14H,5-6,11,13,24H2,1-4H3,(H,26,29,31)
InChIKeyDYYGMERSKALAOA-UHFFFAOYSA-N
XLogP3.08
TPSA114.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 53.08
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-butyl-2,4-dioxopyrimidin-5-yl)-2-methyl-N-(2-methylpropyl)quinoline-4-carboxamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-methyl-N-(2-methylpropyl)quinoline-4-carboxamide (CID 18084102) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-methyl-N-(2-methylpropyl)quinoline-4-carboxamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-methyl-N-(2-methylpropyl)quinoline-4-carboxamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-methyl-N-(2-methylpropyl)quinoline-4-carboxamide is CCCCn1c(N)c(N(CC(C)C)C(=O)c2cc(C)nc3ccccc23)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-methyl-N-(2-methylpropyl)quinoline-4-carboxamide?
The InChIKey is DYYGMERSKALAOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O3/c1-5-6-11-27-20(24)19(21(29)26-23(27)31)28(13-14(2)3)22(30)17-12-15(4)25-18-10-8-7-9-16(17)18/h7-10,12,14H,5-6,11,13,24H2,1-4H3,(H,26,29,31).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-methyl-N-(2-methylpropyl)quinoline-4-carboxamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-methyl-N-(2-methylpropyl)quinoline-4-carboxamide has a molecular weight of 423.52 g/mol, XLogP of 3.08, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-2-methyl-N-(2-methylpropyl)quinoline-4-carboxamide is sourced from PubChem (CID 18084102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).