propan-2-yl 3-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-phenylpropanoate

C18H20ClN3O3S — CID 46552530

IUPACpropan-2-yl 3-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-phenylpropanoate
SMILESCSc1ncc(Cl)c(C(=O)NC(CC(=O)OC(C)C)c2ccccc2)n1
InChIInChI=1S/C18H20ClN3O3S/c1-11(2)25-15(23)9-14(12-7-5-4-6-8-12)21-17(24)16-13(19)10-20-18(22-16)26-3/h4-8,10-11,14H,9H2,1-3H3,(H,21,24)
InChIKeyXIDWPSHSJGUFPN-UHFFFAOYSA-N
MW393.90 g/mol
LogP3.66
Rot. Bonds7

About propan-2-yl 3-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-phenylpropanoate

propan-2-yl 3-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-phenylpropanoate (PubChem CID 46552530) has the molecular formula C18H20ClN3O3S and a molecular weight of 393.90 g/mol. Its IUPAC name is propan-2-yl 3-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-phenylpropanoate.

Molecular Properties

Compound Namepropan-2-yl 3-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-phenylpropanoate
PubChem CID46552530
Molecular FormulaC18H20ClN3O3S
Molecular Weight393.90 g/mol
Exact Mass393.09
IUPAC Namepropan-2-yl 3-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-phenylpropanoate
SMILESCSc1ncc(Cl)c(C(=O)NC(CC(=O)OC(C)C)c2ccccc2)n1
InChIInChI=1S/C18H20ClN3O3S/c1-11(2)25-15(23)9-14(12-7-5-4-6-8-12)21-17(24)16-13(19)10-20-18(22-16)26-3/h4-8,10-11,14H,9H2,1-3H3,(H,21,24)
InChIKeyXIDWPSHSJGUFPN-UHFFFAOYSA-N
XLogP3.66
TPSA81.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.90
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-chloro-2-methylsulfanyl-N-[3-(1-phenylethoxy)propyl]pyrimidine-4-carboxamide
CID 24678152
2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-methoxypropanoic acid
CID 81076878
5-chloro-N-(2,2-diphenylpropyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 24653889
methyl 2-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-methylbutanoate
CID 43423370
propan-2-yl 3-[(2-methyl-5-methylsulfanylbenzoyl)amino]-3-phenylpropanoate
CID 55532937
5-chloro-N-(2-hydroxypropyl)-2-methylsulfanylpyrimidine-4-carboxamide
CID 43418256
propan-2-yl 3-[(4-hydroxy-1-phenylpyrazole-3-carbonyl)amino]-3-phenylpropanoate
CID 112803711
propan-2-yl 3-[(2-aminoacetyl)amino]-3-phenylpropanoate;hydrochloride
CID 119274327
propan-2-yl 3-[[2-(aminomethyl)-1,3-thiazole-4-carbonyl]amino]-3-phenylpropanoate
CID 119695273
propan-2-yl 3-[(3-methylthiophene-2-carbonyl)amino]-3-phenylpropanoate
CID 46657556
propan-2-yl 3-(2H-benzotriazole-5-carbonylamino)-3-phenylpropanoate
CID 55464119
propan-2-yl 3-[(3-acetamido-3-phenylpropanoyl)amino]-3-(2-chlorophenyl)propanoate
CID 24516279

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 3-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-phenylpropanoate?
The IUPAC name of propan-2-yl 3-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-phenylpropanoate (CID 46552530) is propan-2-yl 3-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-phenylpropanoate.
What is the SMILES notation for propan-2-yl 3-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-phenylpropanoate?
The canonical SMILES for propan-2-yl 3-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-phenylpropanoate is CSc1ncc(Cl)c(C(=O)NC(CC(=O)OC(C)C)c2ccccc2)n1.
What is the InChIKey of propan-2-yl 3-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-phenylpropanoate?
The InChIKey is XIDWPSHSJGUFPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClN3O3S/c1-11(2)25-15(23)9-14(12-7-5-4-6-8-12)21-17(24)16-13(19)10-20-18(22-16)26-3/h4-8,10-11,14H,9H2,1-3H3,(H,21,24).
What are the key properties of propan-2-yl 3-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-phenylpropanoate?
propan-2-yl 3-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-phenylpropanoate has a molecular weight of 393.90 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 3-[(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)amino]-3-phenylpropanoate is sourced from PubChem (CID 46552530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).