4-[(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)amino]-2-methylsulfanyl-N-prop-2-enylpyrimidine-5-carboxamide

C19H23N5O2S — CID 167097433

IUPAC4-[(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)amino]-2-methylsulfanyl-N-prop-2-enylpyrimidine-5-carboxamide
SMILESC=CCNC(=O)c1cnc(SC)nc1Nc1ccc2c(n1)C(C)(O)CCC2
InChIInChI=1S/C19H23N5O2S/c1-4-10-20-17(25)13-11-21-18(27-3)24-16(13)23-14-8-7-12-6-5-9-19(2,26)15(12)22-14/h4,7-8,11,26H,1,5-6,9-10H2,2-3H3,(H,20,25)(H,21,22,23,24)
InChIKeyYDIKRJPGNMNRRP-UHFFFAOYSA-N
MW385.49 g/mol
LogP2.80
Rot. Bonds6

About 4-[(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)amino]-2-methylsulfanyl-N-prop-2-enylpyrimidine-5-carboxamide

4-[(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)amino]-2-methylsulfanyl-N-prop-2-enylpyrimidine-5-carboxamide (PubChem CID 167097433) has the molecular formula C19H23N5O2S and a molecular weight of 385.49 g/mol. Its IUPAC name is 4-[(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)amino]-2-methylsulfanyl-N-prop-2-enylpyrimidine-5-carboxamide.

Molecular Properties

Compound Name4-[(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)amino]-2-methylsulfanyl-N-prop-2-enylpyrimidine-5-carboxamide
PubChem CID167097433
Molecular FormulaC19H23N5O2S
Molecular Weight385.49 g/mol
Exact Mass385.16
IUPAC Name4-[(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)amino]-2-methylsulfanyl-N-prop-2-enylpyrimidine-5-carboxamide
SMILESC=CCNC(=O)c1cnc(SC)nc1Nc1ccc2c(n1)C(C)(O)CCC2
InChIInChI=1S/C19H23N5O2S/c1-4-10-20-17(25)13-11-21-18(27-3)24-16(13)23-14-8-7-12-6-5-9-19(2,26)15(12)22-14/h4,7-8,11,26H,1,5-6,9-10H2,2-3H3,(H,20,25)(H,21,22,23,24)
InChIKeyYDIKRJPGNMNRRP-UHFFFAOYSA-N
XLogP2.80
TPSA100.03 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.49
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)amino]-2-methylsulfanyl-N-prop-2-enylpyrimidine-5-carboxamide?
The IUPAC name of 4-[(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)amino]-2-methylsulfanyl-N-prop-2-enylpyrimidine-5-carboxamide (CID 167097433) is 4-[(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)amino]-2-methylsulfanyl-N-prop-2-enylpyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)amino]-2-methylsulfanyl-N-prop-2-enylpyrimidine-5-carboxamide?
The canonical SMILES for 4-[(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)amino]-2-methylsulfanyl-N-prop-2-enylpyrimidine-5-carboxamide is C=CCNC(=O)c1cnc(SC)nc1Nc1ccc2c(n1)C(C)(O)CCC2.
What is the InChIKey of 4-[(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)amino]-2-methylsulfanyl-N-prop-2-enylpyrimidine-5-carboxamide?
The InChIKey is YDIKRJPGNMNRRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O2S/c1-4-10-20-17(25)13-11-21-18(27-3)24-16(13)23-14-8-7-12-6-5-9-19(2,26)15(12)22-14/h4,7-8,11,26H,1,5-6,9-10H2,2-3H3,(H,20,25)(H,21,22,23,24).
What are the key properties of 4-[(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)amino]-2-methylsulfanyl-N-prop-2-enylpyrimidine-5-carboxamide?
4-[(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)amino]-2-methylsulfanyl-N-prop-2-enylpyrimidine-5-carboxamide has a molecular weight of 385.49 g/mol, XLogP of 2.80, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(8-hydroxy-8-methyl-6,7-dihydro-5H-quinolin-2-yl)amino]-2-methylsulfanyl-N-prop-2-enylpyrimidine-5-carboxamide is sourced from PubChem (CID 167097433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).