N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

C24H30N6O4S — CID 135534190

IUPACN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCCN(C(=O)CSc1nc(CCC)cc(=O)[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C24H30N6O4S/c1-3-5-12-29(19(32)15-35-23-26-17(9-4-2)13-18(31)27-23)20-21(25)30(24(34)28-22(20)33)14-16-10-7-6-8-11-16/h6-8,10-11,13H,3-5,9,12,14-15,25H2,1-2H3,(H,26,27,31)(H,28,33,34)
InChIKeyPHFXQHURGVZNRN-UHFFFAOYSA-N
MW498.61 g/mol
LogP2.13
Rot. Bonds11

About N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 135534190) has the molecular formula C24H30N6O4S and a molecular weight of 498.61 g/mol. Its IUPAC name is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID135534190
Molecular FormulaC24H30N6O4S
Molecular Weight498.61 g/mol
Exact Mass498.20
IUPAC NameN-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCCCN(C(=O)CSc1nc(CCC)cc(=O)[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O
InChIInChI=1S/C24H30N6O4S/c1-3-5-12-29(19(32)15-35-23-26-17(9-4-2)13-18(31)27-23)20-21(25)30(24(34)28-22(20)33)14-16-10-7-6-8-11-16/h6-8,10-11,13H,3-5,9,12,14-15,25H2,1-2H3,(H,26,27,31)(H,28,33,34)
InChIKeyPHFXQHURGVZNRN-UHFFFAOYSA-N
XLogP2.13
TPSA146.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.61
LogP ≤ 52.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 135534190) is N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is CCCCN(C(=O)CSc1nc(CCC)cc(=O)[nH]1)c1c(N)n(Cc2ccccc2)c(=O)[nH]c1=O.
What is the InChIKey of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is PHFXQHURGVZNRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N6O4S/c1-3-5-12-29(19(32)15-35-23-26-17(9-4-2)13-18(31)27-23)20-21(25)30(24(34)28-22(20)33)14-16-10-7-6-8-11-16/h6-8,10-11,13H,3-5,9,12,14-15,25H2,1-2H3,(H,26,27,31)(H,28,33,34).
What are the key properties of N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 498.61 g/mol, XLogP of 2.13, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-amino-1-benzyl-2,4-dioxopyrimidin-5-yl)-N-butyl-2-[(6-oxo-4-propyl-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135534190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).