N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-(pyrimidin-2-ylamino)propanamide

C16H20N4OS — CID 94448615

IUPACN-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-(pyrimidin-2-ylamino)propanamide
SMILESCSc1ccc([C@H](C)NC(=O)CCNc2ncccn2)cc1
InChIInChI=1S/C16H20N4OS/c1-12(13-4-6-14(22-2)7-5-13)20-15(21)8-11-19-16-17-9-3-10-18-16/h3-7,9-10,12H,8,11H2,1-2H3,(H,20,21)(H,17,18,19)/t12-/m0/s1
InChIKeyFQCPNRFPDWIPDG-LBPRGKRZSA-N
MW316.43 g/mol
LogP2.88
Rot. Bonds7

About N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-(pyrimidin-2-ylamino)propanamide

N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-(pyrimidin-2-ylamino)propanamide (PubChem CID 94448615) has the molecular formula C16H20N4OS and a molecular weight of 316.43 g/mol. Its IUPAC name is N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-(pyrimidin-2-ylamino)propanamide.

Molecular Properties

Compound NameN-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-(pyrimidin-2-ylamino)propanamide
PubChem CID94448615
Molecular FormulaC16H20N4OS
Molecular Weight316.43 g/mol
Exact Mass316.14
IUPAC NameN-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-(pyrimidin-2-ylamino)propanamide
SMILESCSc1ccc([C@H](C)NC(=O)CCNc2ncccn2)cc1
InChIInChI=1S/C16H20N4OS/c1-12(13-4-6-14(22-2)7-5-13)20-15(21)8-11-19-16-17-9-3-10-18-16/h3-7,9-10,12H,8,11H2,1-2H3,(H,20,21)(H,17,18,19)/t12-/m0/s1
InChIKeyFQCPNRFPDWIPDG-LBPRGKRZSA-N
XLogP2.88
TPSA66.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(pyrimidin-2-ylamino)-N-[1-[4-(trifluoromethyl)phenyl]ethyl]propanamide
CID 47054884
N-[1-(3,4-diethoxyphenyl)ethyl]-3-(pyrimidin-2-ylamino)propanamide
CID 55787245
N-[1-[4-(pyridin-3-ylmethoxy)phenyl]ethyl]-3-(pyrimidin-2-ylamino)propanamide
CID 55838629
6-[1-(4-methylsulfanylphenyl)ethylamino]-6-oxohexanoic acid
CID 60942052
3-(furan-2-yl)-N-[(1R)-1-(4-methylsulfanylphenyl)ethyl]propanamide
CID 34476835
N-[2-[[(1S)-1-(4-methylsulfanylphenyl)ethyl]amino]-2-oxoethyl]propanamide
CID 94671225
N-[1-[3-(pyridin-2-ylmethoxy)phenyl]ethyl]-3-(pyrimidin-2-ylamino)propanamide
CID 55959044
2-cyano-N-[1-(4-methylsulfanylphenyl)ethyl]acetamide
CID 14883609
N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-thiophen-3-ylpropanamide
CID 38917364
2-[2-[1-(4-methylsulfanylphenyl)ethylamino]-2-oxoethyl]sulfanylacetic acid
CID 113427697
N-butan-2-yl-3-[(4-methylpyrimidin-2-yl)amino]propanamide
CID 55152673
N-[1-(4-methylsulfanylphenyl)ethyl]pyridine-4-carboxamide
CID 42959631

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-(pyrimidin-2-ylamino)propanamide?
The IUPAC name of N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-(pyrimidin-2-ylamino)propanamide (CID 94448615) is N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-(pyrimidin-2-ylamino)propanamide.
What is the SMILES notation for N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-(pyrimidin-2-ylamino)propanamide?
The canonical SMILES for N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-(pyrimidin-2-ylamino)propanamide is CSc1ccc([C@H](C)NC(=O)CCNc2ncccn2)cc1.
What is the InChIKey of N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-(pyrimidin-2-ylamino)propanamide?
The InChIKey is FQCPNRFPDWIPDG-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20N4OS/c1-12(13-4-6-14(22-2)7-5-13)20-15(21)8-11-19-16-17-9-3-10-18-16/h3-7,9-10,12H,8,11H2,1-2H3,(H,20,21)(H,17,18,19)/t12-/m0/s1.
What are the key properties of N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-(pyrimidin-2-ylamino)propanamide?
N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-(pyrimidin-2-ylamino)propanamide has a molecular weight of 316.43 g/mol, XLogP of 2.88, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(4-methylsulfanylphenyl)ethyl]-3-(pyrimidin-2-ylamino)propanamide is sourced from PubChem (CID 94448615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).