N-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide

C18H25N5OS — CID 55637121

IUPACN-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
SMILESCSc1nc(C)c(CCC(=O)NCc2ccnc(N(C)C)c2)c(C)n1
InChIInChI=1S/C18H25N5OS/c1-12-15(13(2)22-18(21-12)25-5)6-7-17(24)20-11-14-8-9-19-16(10-14)23(3)4/h8-10H,6-7,11H2,1-5H3,(H,20,24)
InChIKeyMWBCPABYUOXTOU-UHFFFAOYSA-N
MW359.50 g/mol
LogP2.53
Rot. Bonds7

About N-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide

N-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide (PubChem CID 55637121) has the molecular formula C18H25N5OS and a molecular weight of 359.50 g/mol. Its IUPAC name is N-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide.

Molecular Properties

Compound NameN-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
PubChem CID55637121
Molecular FormulaC18H25N5OS
Molecular Weight359.50 g/mol
Exact Mass359.18
IUPAC NameN-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
SMILESCSc1nc(C)c(CCC(=O)NCc2ccnc(N(C)C)c2)c(C)n1
InChIInChI=1S/C18H25N5OS/c1-12-15(13(2)22-18(21-12)25-5)6-7-17(24)20-11-14-8-9-19-16(10-14)23(3)4/h8-10H,6-7,11H2,1-5H3,(H,20,24)
InChIKeyMWBCPABYUOXTOU-UHFFFAOYSA-N
XLogP2.53
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.50
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
CID 9305602
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[(2-imidazol-1-yl-4-pyridinyl)methyl]propanamide
CID 47060882
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[2-(4-methylpiperazin-1-yl)-4-pyridinyl]methyl]propanamide
CID 55820094
N-[[3-(diethylaminomethyl)phenyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
CID 55769274
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[4-(4-fluorophenoxy)phenyl]methyl]propanamide
CID 18281225
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-ethylpropanamide
CID 51204837
N-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(4-methylpyrazol-1-yl)propanamide
CID 87040695
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[(2-phenylmethoxyphenyl)methyl]propanamide
CID 55806270
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[6-(1,2,4-triazol-1-yl)-3-pyridinyl]methyl]propanamide
CID 47035523
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]propanamide
CID 60515902
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]propanamide
CID 56551886
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[2-(phenylmethoxymethyl)phenyl]methyl]propanamide
CID 55694341

Frequently Asked Questions

What is the IUPAC name of N-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide?
The IUPAC name of N-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide (CID 55637121) is N-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide.
What is the SMILES notation for N-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide?
The canonical SMILES for N-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide is CSc1nc(C)c(CCC(=O)NCc2ccnc(N(C)C)c2)c(C)n1.
What is the InChIKey of N-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide?
The InChIKey is MWBCPABYUOXTOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N5OS/c1-12-15(13(2)22-18(21-12)25-5)6-7-17(24)20-11-14-8-9-19-16(10-14)23(3)4/h8-10H,6-7,11H2,1-5H3,(H,20,24).
What are the key properties of N-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide?
N-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide has a molecular weight of 359.50 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide is sourced from PubChem (CID 55637121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).