N-benzyl-4-chloro-2-methylsulfanyl-6-(2-phenylethylamino)pyrimidine-5-carboxamide

C21H21ClN4OS — CID 15979683

IUPACN-benzyl-4-chloro-2-methylsulfanyl-6-(2-phenylethylamino)pyrimidine-5-carboxamide
SMILESCSc1nc(Cl)c(C(=O)NCc2ccccc2)c(NCCc2ccccc2)n1
InChIInChI=1S/C21H21ClN4OS/c1-28-21-25-18(22)17(20(27)24-14-16-10-6-3-7-11-16)19(26-21)23-13-12-15-8-4-2-5-9-15/h2-11H,12-14H2,1H3,(H,24,27)(H,23,25,26)
InChIKeyOXVJZXVPNVZZFM-UHFFFAOYSA-N
MW412.95 g/mol
LogP4.44
Rot. Bonds8

About N-benzyl-4-chloro-2-methylsulfanyl-6-(2-phenylethylamino)pyrimidine-5-carboxamide

N-benzyl-4-chloro-2-methylsulfanyl-6-(2-phenylethylamino)pyrimidine-5-carboxamide (PubChem CID 15979683) has the molecular formula C21H21ClN4OS and a molecular weight of 412.95 g/mol. Its IUPAC name is N-benzyl-4-chloro-2-methylsulfanyl-6-(2-phenylethylamino)pyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-benzyl-4-chloro-2-methylsulfanyl-6-(2-phenylethylamino)pyrimidine-5-carboxamide
PubChem CID15979683
Molecular FormulaC21H21ClN4OS
Molecular Weight412.95 g/mol
Exact Mass412.11
IUPAC NameN-benzyl-4-chloro-2-methylsulfanyl-6-(2-phenylethylamino)pyrimidine-5-carboxamide
SMILESCSc1nc(Cl)c(C(=O)NCc2ccccc2)c(NCCc2ccccc2)n1
InChIInChI=1S/C21H21ClN4OS/c1-28-21-25-18(22)17(20(27)24-14-16-10-6-3-7-11-16)19(26-21)23-13-12-15-8-4-2-5-9-15/h2-11H,12-14H2,1H3,(H,24,27)(H,23,25,26)
InChIKeyOXVJZXVPNVZZFM-UHFFFAOYSA-N
XLogP4.44
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.95
LogP ≤ 54.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-anilino-N-benzyl-6-chloro-2-methylsulfanylpyrimidine-5-carboxamide
CID 15979579
4-benzylsulfanyl-2-methylsulfanyl-6-(2-phenylethylamino)pyrimidine-5-carboxylic acid
CID 46854265
N-benzyl-2,4,5,6-tetrachloropyridine-3-carboxamide
CID 628678
6-chloro-2-methylsulfanyl-N-(2-phenylethyl)pyrimidin-4-amine
CID 71671580
4-benzylsulfanyl-2-methylsulfanyl-6-(3-phenylpropylamino)pyrimidine-5-carboxamide
CID 15979338
4-(benzylamino)-6-benzylsulfanyl-N-methyl-2-methylsulfanylpyrimidine-5-carboxamide
CID 15979333
N-benzyl-6-methyl-2-(2-phenylethylamino)pyrimidine-4-carboxamide
CID 109327222
3-amino-N-benzyl-6-chloro-5-(3-methylbutylamino)pyrazine-2-carboxamide
CID 87387992
N-[(4-chlorophenyl)methyl]-6-(2-phenylethylamino)pyridazine-3-carboxamide
CID 109119889
2-methylsulfanyl-4-(2-phenylethylamino)pyrimidine-5-carbonitrile
CID 171705244
N-benzyl-2-[3-(dimethylamino)propylamino]-4-(2-phenylethylamino)pyrimidine-5-carboxamide
CID 45488377
2-chloro-6-fluoro-N-[[4-(3-phenylpropylamino)quinazolin-2-yl]methyl]benzamide
CID 26347031

Frequently Asked Questions

What is the IUPAC name of N-benzyl-4-chloro-2-methylsulfanyl-6-(2-phenylethylamino)pyrimidine-5-carboxamide?
The IUPAC name of N-benzyl-4-chloro-2-methylsulfanyl-6-(2-phenylethylamino)pyrimidine-5-carboxamide (CID 15979683) is N-benzyl-4-chloro-2-methylsulfanyl-6-(2-phenylethylamino)pyrimidine-5-carboxamide.
What is the SMILES notation for N-benzyl-4-chloro-2-methylsulfanyl-6-(2-phenylethylamino)pyrimidine-5-carboxamide?
The canonical SMILES for N-benzyl-4-chloro-2-methylsulfanyl-6-(2-phenylethylamino)pyrimidine-5-carboxamide is CSc1nc(Cl)c(C(=O)NCc2ccccc2)c(NCCc2ccccc2)n1.
What is the InChIKey of N-benzyl-4-chloro-2-methylsulfanyl-6-(2-phenylethylamino)pyrimidine-5-carboxamide?
The InChIKey is OXVJZXVPNVZZFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4OS/c1-28-21-25-18(22)17(20(27)24-14-16-10-6-3-7-11-16)19(26-21)23-13-12-15-8-4-2-5-9-15/h2-11H,12-14H2,1H3,(H,24,27)(H,23,25,26).
What are the key properties of N-benzyl-4-chloro-2-methylsulfanyl-6-(2-phenylethylamino)pyrimidine-5-carboxamide?
N-benzyl-4-chloro-2-methylsulfanyl-6-(2-phenylethylamino)pyrimidine-5-carboxamide has a molecular weight of 412.95 g/mol, XLogP of 4.44, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-4-chloro-2-methylsulfanyl-6-(2-phenylethylamino)pyrimidine-5-carboxamide is sourced from PubChem (CID 15979683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).