(2R)-2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide

C24H27N5O4S — CID 31207410

IUPAC(2R)-2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(CCNC(=O)[C@@H](C)Sc2nc(C3CC3)nc3c2c(=O)[nH]c(=O)n3C2CC2)cc1
InChIInChI=1S/C24H27N5O4S/c1-13(21(30)25-12-11-14-3-9-17(33-2)10-4-14)34-23-18-20(26-19(27-23)15-5-6-15)29(16-7-8-16)24(32)28-22(18)31/h3-4,9-10,13,15-16H,5-8,11-12H2,1-2H3,(H,25,30)(H,28,31,32)/t13-/m1/s1
InChIKeyXUNNFIVQCCBNNA-CYBMUJFWSA-N
MW481.58 g/mol
LogP2.54
Rot. Bonds9

About (2R)-2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide

(2R)-2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide (PubChem CID 31207410) has the molecular formula C24H27N5O4S and a molecular weight of 481.58 g/mol. Its IUPAC name is (2R)-2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name(2R)-2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide
PubChem CID31207410
Molecular FormulaC24H27N5O4S
Molecular Weight481.58 g/mol
Exact Mass481.18
IUPAC Name(2R)-2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide
SMILESCOc1ccc(CCNC(=O)[C@@H](C)Sc2nc(C3CC3)nc3c2c(=O)[nH]c(=O)n3C2CC2)cc1
InChIInChI=1S/C24H27N5O4S/c1-13(21(30)25-12-11-14-3-9-17(33-2)10-4-14)34-23-18-20(26-19(27-23)15-5-6-15)29(16-7-8-16)24(32)28-22(18)31/h3-4,9-10,13,15-16H,5-8,11-12H2,1-2H3,(H,25,30)(H,28,31,32)/t13-/m1/s1
InChIKeyXUNNFIVQCCBNNA-CYBMUJFWSA-N
XLogP2.54
TPSA118.97 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

1,7-dicyclopropyl-5-[2-(2,5-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 24626809
1,7-dicyclopropyl-5-[2-(2,4-dimethoxyphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 31205384
5-[1-(3-butyl-1,2,4-oxadiazol-5-yl)ethylsulfanyl]-1,7-dicyclopropylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 42948078
2-[(4-cyclopropyl-5-pyrrolidin-1-yl-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 46694130
1,7-dicyclopropyl-5-[2-(2,5-diethylphenyl)-2-oxoethyl]sulfanylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 24623268
2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[(2,3-dimethylphenyl)carbamoyl]acetamide
CID 24623325
2-[(4-butyl-5-oxo-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 51236073
(2R)-N-[2-(4-fluorophenyl)ethyl]-2-(4-methoxyphenyl)sulfanylpropanamide
CID 51546951
2-[(3-chloro-2-pyridinyl)sulfanyl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 46693684
(2R)-N-[2-(4-methoxyphenyl)ethyl]-2-(4-methylphenyl)sulfanylpropanamide
CID 951517
(2R)-N-[2-(4-methoxyphenyl)ethyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]propanamide
CID 8977843
N-[2-(4-methoxyphenyl)ethyl]-2-(1-methylbenzimidazol-2-yl)sulfanylpropanamide
CID 51234522

Frequently Asked Questions

What is the IUPAC name of (2R)-2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide?
The IUPAC name of (2R)-2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide (CID 31207410) is (2R)-2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide.
What is the SMILES notation for (2R)-2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide?
The canonical SMILES for (2R)-2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide is COc1ccc(CCNC(=O)[C@@H](C)Sc2nc(C3CC3)nc3c2c(=O)[nH]c(=O)n3C2CC2)cc1.
What is the InChIKey of (2R)-2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide?
The InChIKey is XUNNFIVQCCBNNA-CYBMUJFWSA-N. The full InChI is InChI=1S/C24H27N5O4S/c1-13(21(30)25-12-11-14-3-9-17(33-2)10-4-14)34-23-18-20(26-19(27-23)15-5-6-15)29(16-7-8-16)24(32)28-22(18)31/h3-4,9-10,13,15-16H,5-8,11-12H2,1-2H3,(H,25,30)(H,28,31,32)/t13-/m1/s1.
What are the key properties of (2R)-2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide?
(2R)-2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide has a molecular weight of 481.58 g/mol, XLogP of 2.54, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-(1,7-dicyclopropyl-2,4-dioxopyrimido[4,5-d]pyrimidin-5-yl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 31207410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).