2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide

C18H22ClN5O2S — CID 42941801

IUPAC2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide
SMILESCCc1nc(SC(C(=O)NC(N)=O)C(C)C)nc(N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C18H22ClN5O2S/c1-4-12-13(10-5-7-11(19)8-6-10)15(20)23-18(22-12)27-14(9(2)3)16(25)24-17(21)26/h5-9,14H,4H2,1-3H3,(H2,20,22,23)(H3,21,24,25,26)
InChIKeyUPXABHCCYDIWFQ-UHFFFAOYSA-N
MW407.93 g/mol
LogP3.25
Rot. Bonds6

About 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide

2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide (PubChem CID 42941801) has the molecular formula C18H22ClN5O2S and a molecular weight of 407.93 g/mol. Its IUPAC name is 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide.

Molecular Properties

Compound Name2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide
PubChem CID42941801
Molecular FormulaC18H22ClN5O2S
Molecular Weight407.93 g/mol
Exact Mass407.12
IUPAC Name2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide
SMILESCCc1nc(SC(C(=O)NC(N)=O)C(C)C)nc(N)c1-c1ccc(Cl)cc1
InChIInChI=1S/C18H22ClN5O2S/c1-4-12-13(10-5-7-11(19)8-6-10)15(20)23-18(22-12)27-14(9(2)3)16(25)24-17(21)26/h5-9,14H,4H2,1-3H3,(H2,20,22,23)(H3,21,24,25,26)
InChIKeyUPXABHCCYDIWFQ-UHFFFAOYSA-N
XLogP3.25
TPSA123.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.93
LogP ≤ 53.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylpropanoate
CID 24670032
5-(4-chlorophenyl)-6-ethyl-2-ethylsulfanylpyrimidin-4-amine
CID 24670027
N'-[2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanylacetyl]-4-chlorobenzohydrazide
CID 24670056
N-carbamoyl-2-[[5-(4-chlorophenyl)-4-ethyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 42978169
2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-(3-propan-2-yloxypropyl)acetamide
CID 24670123
(2R)-N-carbamoyl-2-[[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-3-methylbutanamide
CID 7940551
5-(4-chlorophenyl)-6-ethyl-2-[1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethylsulfanyl]pyrimidin-4-amine
CID 24670119
(1S)-2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-1-phenylethanol
CID 25331771
(2R)-N-carbamoyl-2-[[5-(4-chlorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-3-methylbutanamide
CID 7170030
5-(4-chlorophenyl)-6-ethylpyrimidine-2,4-diamine;N-methylmethanamine
CID 168990564
(2R)-N-carbamoyl-2-[(4-chlorophenyl)methylsulfanyl]-3-methylbutanamide
CID 8580236
2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-[2-(cyanomethylsulfanyl)phenyl]acetamide
CID 24670096

Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide?
The IUPAC name of 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide (CID 42941801) is 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide.
What is the SMILES notation for 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide?
The canonical SMILES for 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide is CCc1nc(SC(C(=O)NC(N)=O)C(C)C)nc(N)c1-c1ccc(Cl)cc1.
What is the InChIKey of 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide?
The InChIKey is UPXABHCCYDIWFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClN5O2S/c1-4-12-13(10-5-7-11(19)8-6-10)15(20)23-18(22-12)27-14(9(2)3)16(25)24-17(21)26/h5-9,14H,4H2,1-3H3,(H2,20,22,23)(H3,21,24,25,26).
What are the key properties of 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide?
2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide has a molecular weight of 407.93 g/mol, XLogP of 3.25, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-5-(4-chlorophenyl)-6-ethylpyrimidin-2-yl]sulfanyl-N-carbamoyl-3-methylbutanamide is sourced from PubChem (CID 42941801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).