N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide

C22H28N6O4S — CID 135535523

IUPACN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
SMILESCC(C)CN(C(=O)CSc1nc2ccccc2c(=O)[nH]1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C22H28N6O4S/c1-12(2)9-27(17-18(23)28(10-13(3)4)22(32)26-20(17)31)16(29)11-33-21-24-15-8-6-5-7-14(15)19(30)25-21/h5-8,12-13H,9-11,23H2,1-4H3,(H,24,25,30)(H,26,31,32)
InChIKeyXCWQWZMVYWPJLF-UHFFFAOYSA-N
MW472.57 g/mol
LogP1.79
Rot. Bonds8

About N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide

N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide (PubChem CID 135535523) has the molecular formula C22H28N6O4S and a molecular weight of 472.57 g/mol. Its IUPAC name is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
PubChem CID135535523
Molecular FormulaC22H28N6O4S
Molecular Weight472.57 g/mol
Exact Mass472.19
IUPAC NameN-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide
SMILESCC(C)CN(C(=O)CSc1nc2ccccc2c(=O)[nH]1)c1c(N)n(CC(C)C)c(=O)[nH]c1=O
InChIInChI=1S/C22H28N6O4S/c1-12(2)9-27(17-18(23)28(10-13(3)4)22(32)26-20(17)31)16(29)11-33-21-24-15-8-6-5-7-14(15)19(30)25-21/h5-8,12-13H,9-11,23H2,1-4H3,(H,24,25,30)(H,26,31,32)
InChIKeyXCWQWZMVYWPJLF-UHFFFAOYSA-N
XLogP1.79
TPSA146.94 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.57
LogP ≤ 51.79
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-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide (CID 135535523) is N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide is CC(C)CN(C(=O)CSc1nc2ccccc2c(=O)[nH]1)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-(2-methylpropyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide?
The InChIKey is XCWQWZMVYWPJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N6O4S/c1-12(2)9-27(17-18(23)28(10-13(3)4)22(32)26-20(17)31)16(29)11-33-21-24-15-8-6-5-7-14(15)19(30)25-21/h5-8,12-13H,9-11,23H2,1-4H3,(H,24,25,30)(H,26,31,32).
What are the key properties of N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide?
N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide has a molecular weight of 472.57 g/mol, XLogP of 1.79, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-amino-1-(2-methylpropyl)-2,4-dioxopyrimidin-5-yl]-N-(2-methylpropyl)-2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 135535523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).