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

C19H26N4OS — CID 9305602

IUPACN-[[4-(dimethylamino)phenyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
SMILESCSc1nc(C)c(CCC(=O)NCc2ccc(N(C)C)cc2)c(C)n1
InChIInChI=1S/C19H26N4OS/c1-13-17(14(2)22-19(21-13)25-5)10-11-18(24)20-12-15-6-8-16(9-7-15)23(3)4/h6-9H,10-12H2,1-5H3,(H,20,24)
InChIKeyNPORHOZSCUXWKI-UHFFFAOYSA-N
MW358.51 g/mol
LogP3.13
Rot. Bonds7

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

N-[[4-(dimethylamino)phenyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide (PubChem CID 9305602) has the molecular formula C19H26N4OS and a molecular weight of 358.51 g/mol. Its IUPAC name is N-[[4-(dimethylamino)phenyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide.

Molecular Properties

Compound NameN-[[4-(dimethylamino)phenyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
PubChem CID9305602
Molecular FormulaC19H26N4OS
Molecular Weight358.51 g/mol
Exact Mass358.18
IUPAC NameN-[[4-(dimethylamino)phenyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
SMILESCSc1nc(C)c(CCC(=O)NCc2ccc(N(C)C)cc2)c(C)n1
InChIInChI=1S/C19H26N4OS/c1-13-17(14(2)22-19(21-13)25-5)10-11-18(24)20-12-15-6-8-16(9-7-15)23(3)4/h6-9H,10-12H2,1-5H3,(H,20,24)
InChIKeyNPORHOZSCUXWKI-UHFFFAOYSA-N
XLogP3.13
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide
CID 55637121
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-[[4-[(4-hydroxypiperidin-1-yl)methyl]phenyl]methyl]propanamide
CID 56551886
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[[4-[(3,5-dimethylpiperidin-1-yl)methyl]phenyl]methyl]propanamide
CID 60515902
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-ethylpropanamide
CID 51204837
3-[2-(difluoromethylsulfanyl)-4,6-dimethylpyrimidin-5-yl]-N-[(4-methylphenyl)methyl]propanamide
CID 8927521
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-[[2-(phenylmethoxymethyl)phenyl]methyl]propanamide
CID 55694341
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[(2-phenylmethoxyphenyl)methyl]propanamide
CID 55806270
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-[(2-imidazol-1-yl-4-pyridinyl)methyl]propanamide
CID 47060882
4-[[4-(dimethylamino)phenyl]methylamino]-4-oxobutanoic acid
CID 54867572

Frequently Asked Questions

What is the IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide?
The IUPAC name of N-[[4-(dimethylamino)phenyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide (CID 9305602) is N-[[4-(dimethylamino)phenyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide.
What is the SMILES notation for N-[[4-(dimethylamino)phenyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide?
The canonical SMILES for N-[[4-(dimethylamino)phenyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide is CSc1nc(C)c(CCC(=O)NCc2ccc(N(C)C)cc2)c(C)n1.
What is the InChIKey of N-[[4-(dimethylamino)phenyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide?
The InChIKey is NPORHOZSCUXWKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4OS/c1-13-17(14(2)22-19(21-13)25-5)10-11-18(24)20-12-15-6-8-16(9-7-15)23(3)4/h6-9H,10-12H2,1-5H3,(H,20,24).
What are the key properties of N-[[4-(dimethylamino)phenyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide?
N-[[4-(dimethylamino)phenyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide has a molecular weight of 358.51 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(dimethylamino)phenyl]methyl]-3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)propanamide is sourced from PubChem (CID 9305602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).