N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

C22H30N6O4S — CID 55487587

IUPACN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCCCCn1c(N)c(N(CCC(C)C)C(=O)CCn2cnc3sccc3c2=O)c(=O)[nH]c1=O
InChIInChI=1S/C22H30N6O4S/c1-4-5-9-28-18(23)17(19(30)25-22(28)32)27(11-6-14(2)3)16(29)7-10-26-13-24-20-15(21(26)31)8-12-33-20/h8,12-14H,4-7,9-11,23H2,1-3H3,(H,25,30,32)
InChIKeyKQNVHKPSSBDEQH-UHFFFAOYSA-N
MW474.59 g/mol
LogP2.16
Rot. Bonds10

About N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide

N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (PubChem CID 55487587) has the molecular formula C22H30N6O4S and a molecular weight of 474.59 g/mol. Its IUPAC name is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.

Molecular Properties

Compound NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
PubChem CID55487587
Molecular FormulaC22H30N6O4S
Molecular Weight474.59 g/mol
Exact Mass474.20
IUPAC NameN-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide
SMILESCCCCn1c(N)c(N(CCC(C)C)C(=O)CCn2cnc3sccc3c2=O)c(=O)[nH]c1=O
InChIInChI=1S/C22H30N6O4S/c1-4-5-9-28-18(23)17(19(30)25-22(28)32)27(11-6-14(2)3)16(29)7-10-26-13-24-20-15(21(26)31)8-12-33-20/h8,12-14H,4-7,9-11,23H2,1-3H3,(H,25,30,32)
InChIKeyKQNVHKPSSBDEQH-UHFFFAOYSA-N
XLogP2.16
TPSA136.08 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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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)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The IUPAC name of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide (CID 55487587) is N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide.
What is the SMILES notation for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The canonical SMILES for N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is CCCCn1c(N)c(N(CCC(C)C)C(=O)CCn2cnc3sccc3c2=O)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
The InChIKey is KQNVHKPSSBDEQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N6O4S/c1-4-5-9-28-18(23)17(19(30)25-22(28)32)27(11-6-14(2)3)16(29)7-10-26-13-24-20-15(21(26)31)8-12-33-20/h8,12-14H,4-7,9-11,23H2,1-3H3,(H,25,30,32).
What are the key properties of N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide?
N-(6-amino-1-butyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide has a molecular weight of 474.59 g/mol, XLogP of 2.16, 10 rotatable bonds, 2 hydrogen bond donors, and 9 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)-3-(4-oxothieno[2,3-d]pyrimidin-3-yl)propanamide is sourced from PubChem (CID 55487587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).