N-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide

C20H25N5O6S — CID 135527359

IUPACN-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2c(N)nc(SCC(=O)NCC3CCCO3)[nH]c2=O)cc1OC
InChIInChI=1S/C20H25N5O6S/c1-29-13-6-5-11(8-14(13)30-2)18(27)23-16-17(21)24-20(25-19(16)28)32-10-15(26)22-9-12-4-3-7-31-12/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,22,26)(H,23,27)(H3,21,24,25,28)
InChIKeyDIUUVDJYABOPTD-UHFFFAOYSA-N
MW463.52 g/mol
LogP1.01
Rot. Bonds9

About N-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide

N-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide (PubChem CID 135527359) has the molecular formula C20H25N5O6S and a molecular weight of 463.52 g/mol. Its IUPAC name is N-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide.

Molecular Properties

Compound NameN-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide
PubChem CID135527359
Molecular FormulaC20H25N5O6S
Molecular Weight463.52 g/mol
Exact Mass463.15
IUPAC NameN-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide
SMILESCOc1ccc(C(=O)Nc2c(N)nc(SCC(=O)NCC3CCCO3)[nH]c2=O)cc1OC
InChIInChI=1S/C20H25N5O6S/c1-29-13-6-5-11(8-14(13)30-2)18(27)23-16-17(21)24-20(25-19(16)28)32-10-15(26)22-9-12-4-3-7-31-12/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,22,26)(H,23,27)(H3,21,24,25,28)
InChIKeyDIUUVDJYABOPTD-UHFFFAOYSA-N
XLogP1.01
TPSA157.66 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(3,4-diethoxyphenyl)(2-(methylthio)-4,5-dihydro-1H-imidazol-1-yl)methanone
CID 3235834
N-(4-amino-2-((2-(2-ethylpiperidin-1-yl)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-3,4-dimethoxybenzamide
CID 135449173
N-(4-amino-2-((2-methoxyethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-4-methoxybenzamide
CID 135541108
(3,4-dimethoxyphenyl)(2-(methylthio)-4,5-dihydro-1H-imidazol-1-yl)methanone
CID 3241983
Ethyl 2-((4-amino-5-(3,4-dimethoxybenzamido)-6-oxo-1,6-dihydropyrimidin-2-yl)thio)butanoate
CID 135432661
Methyl 2-((4-amino-5-(3,4-dimethoxybenzamido)-6-oxo-1,6-dihydropyrimidin-2-yl)thio)butanoate
CID 135440929
Methyl 2-((4-amino-5-(3,4-dimethoxybenzamido)-6-oxo-1,6-dihydropyrimidin-2-yl)thio)acetate
CID 135443825
Ethyl 2-((4-amino-5-(3,4-dimethoxybenzamido)-6-oxo-1,6-dihydropyrimidin-2-yl)thio)propanoate
CID 135492667
N-(4-amino-6-oxo-2-((2-oxo-2-(((tetrahydrofuran-2-yl)methyl)amino)ethyl)thio)-1,6-dihydropyrimidin-5-yl)-4-methoxybenzamide
CID 135900542
2-{[4-(3,4-dimethoxybenzylidene)-1-ethyl-5-oxo-4,5-dihydro-1H-imidazol-2-yl]sulfanyl}-N-(2-furylmethyl)acetamide
CID 1820046
{3-Methyl-5-oxo-5H-[1,3]thiazolo[3,2-A]pyrimidin-7-YL}methyl 2-[(3-methoxyphenyl)formamido]acetate
CID 7899292
N-(4-amino-2-((2-(4-methylpiperidin-1-yl)-2-oxoethyl)thio)-6-oxo-1,6-dihydropyrimidin-5-yl)-3,4-dimethoxybenzamide
CID 135449143

Frequently Asked Questions

What is the IUPAC name of N-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide?
The IUPAC name of N-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide (CID 135527359) is N-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide.
What is the SMILES notation for N-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide?
The canonical SMILES for N-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide is COc1ccc(C(=O)Nc2c(N)nc(SCC(=O)NCC3CCCO3)[nH]c2=O)cc1OC.
What is the InChIKey of N-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide?
The InChIKey is DIUUVDJYABOPTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O6S/c1-29-13-6-5-11(8-14(13)30-2)18(27)23-16-17(21)24-20(25-19(16)28)32-10-15(26)22-9-12-4-3-7-31-12/h5-6,8,12H,3-4,7,9-10H2,1-2H3,(H,22,26)(H,23,27)(H3,21,24,25,28).
What are the key properties of N-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide?
N-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide has a molecular weight of 463.52 g/mol, XLogP of 1.01, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-amino-6-oxo-2-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]sulfanyl-1H-pyrimidin-5-yl]-3,4-dimethoxybenzamide is sourced from PubChem (CID 135527359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).