N-[3-(azepan-1-yl)propyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide

C19H32N4OS — CID 86922677

IUPACN-[3-(azepan-1-yl)propyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
SMILESCSc1nc(C(C)C)nc(C)c1C(=O)NCCCN1CCCCCC1
InChIInChI=1S/C19H32N4OS/c1-14(2)17-21-15(3)16(19(22-17)25-4)18(24)20-10-9-13-23-11-7-5-6-8-12-23/h14H,5-13H2,1-4H3,(H,20,24)
InChIKeyBTUGAZRFSICHAC-UHFFFAOYSA-N
MW364.56 g/mol
LogP3.63
Rot. Bonds7

About N-[3-(azepan-1-yl)propyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide

N-[3-(azepan-1-yl)propyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 86922677) has the molecular formula C19H32N4OS and a molecular weight of 364.56 g/mol. Its IUPAC name is N-[3-(azepan-1-yl)propyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-(azepan-1-yl)propyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
PubChem CID86922677
Molecular FormulaC19H32N4OS
Molecular Weight364.56 g/mol
Exact Mass364.23
IUPAC NameN-[3-(azepan-1-yl)propyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
SMILESCSc1nc(C(C)C)nc(C)c1C(=O)NCCCN1CCCCCC1
InChIInChI=1S/C19H32N4OS/c1-14(2)17-21-15(3)16(19(22-17)25-4)18(24)20-10-9-13-23-11-7-5-6-8-12-23/h14H,5-13H2,1-4H3,(H,20,24)
InChIKeyBTUGAZRFSICHAC-UHFFFAOYSA-N
XLogP3.63
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.56
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-methyl-N-(4-methylpentyl)-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
CID 86927368
4-methyl-6-methylsulfanyl-N-(2-morpholin-4-ylpropyl)-2-propan-2-ylpyrimidine-5-carboxamide
CID 86929857
3-(4,6-dimethyl-2-methylsulfanylpyrimidin-5-yl)-N-(3-piperidin-1-ylpropyl)propanamide
CID 30540760
N-[[4-(ethylcarbamoyl)phenyl]methyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
CID 87001149
3,5-dimethyl-N-(3-pyrrolidin-1-ylpropyl)benzamide
CID 142245309
3-pyrrolidin-1-ylpropylcarbamic acid
CID 67998404
N-[5-(azepan-1-yl)pentyl]-2-methylpropanamide
CID 110441883
2-(methylamino)-N-(3-piperidin-1-ylpropyl)acetamide
CID 43362949
5-amino-2-methyl-N-(3-piperidin-1-ylpropyl)pyridine-3-carboxamide
CID 61118452
4-methyl-N-(2-methyl-4-morpholin-4-ylphenyl)-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
CID 78861814
3-amino-2-methyl-N-(3-piperidin-1-ylpropyl)butanamide;dihydrochloride
CID 120502610
3-methyl-N-(3-piperidin-1-ylpropyl)benzamide
CID 11543475

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-yl)propyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
The IUPAC name of N-[3-(azepan-1-yl)propyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide (CID 86922677) is N-[3-(azepan-1-yl)propyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-(azepan-1-yl)propyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-[3-(azepan-1-yl)propyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide is CSc1nc(C(C)C)nc(C)c1C(=O)NCCCN1CCCCCC1.
What is the InChIKey of N-[3-(azepan-1-yl)propyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
The InChIKey is BTUGAZRFSICHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N4OS/c1-14(2)17-21-15(3)16(19(22-17)25-4)18(24)20-10-9-13-23-11-7-5-6-8-12-23/h14H,5-13H2,1-4H3,(H,20,24).
What are the key properties of N-[3-(azepan-1-yl)propyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
N-[3-(azepan-1-yl)propyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 364.56 g/mol, XLogP of 3.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-yl)propyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 86922677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).