N-[3-(3-cyanopropoxy)phenyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide

C20H24N4O2S — CID 87026616

IUPACN-[3-(3-cyanopropoxy)phenyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
SMILESCSc1nc(C(C)C)nc(C)c1C(=O)Nc1cccc(OCCCC#N)c1
InChIInChI=1S/C20H24N4O2S/c1-13(2)18-22-14(3)17(20(24-18)27-4)19(25)23-15-8-7-9-16(12-15)26-11-6-5-10-21/h7-9,12-13H,5-6,11H2,1-4H3,(H,23,25)
InChIKeyMOVGRGVZAAQSSU-UHFFFAOYSA-N
MW384.51 g/mol
LogP4.57
Rot. Bonds8

About N-[3-(3-cyanopropoxy)phenyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide

N-[3-(3-cyanopropoxy)phenyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 87026616) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is N-[3-(3-cyanopropoxy)phenyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[3-(3-cyanopropoxy)phenyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
PubChem CID87026616
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC NameN-[3-(3-cyanopropoxy)phenyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
SMILESCSc1nc(C(C)C)nc(C)c1C(=O)Nc1cccc(OCCCC#N)c1
InChIInChI=1S/C20H24N4O2S/c1-13(2)18-22-14(3)17(20(24-18)27-4)19(25)23-15-8-7-9-16(12-15)26-11-6-5-10-21/h7-9,12-13H,5-6,11H2,1-4H3,(H,23,25)
InChIKeyMOVGRGVZAAQSSU-UHFFFAOYSA-N
XLogP4.57
TPSA87.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-[3-(3-cyanopropoxy)phenyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-(3-cyanopropoxy)phenyl]-4-methylsulfanylbenzamide
CID 87026604
4-methyl-6-methylsulfanyl-2-propan-2-yl-N-[3-(thiophene-2-carbonylamino)phenyl]pyrimidine-5-carboxamide
CID 78847776
N-[3-(3-cyanopropoxy)phenyl]-4-(methylsulfanylmethyl)benzamide
CID 87026598
3-amino-N-[3-(3-cyanopropoxy)phenyl]-2-methylpropanamide
CID 62670693
N-(3-chloro-4-fluorophenyl)-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
CID 39982746
2-amino-N-[3-(3-cyanopropoxy)phenyl]-3-methylbutanamide
CID 60927001
N-[3-(3-cyanopropoxy)phenyl]-3-[(2-methyl-1,3-thiazol-4-yl)methoxy]benzamide
CID 55878584
N-[3-(3-cyanopropoxy)phenyl]-3-(propan-2-ylamino)propanamide
CID 60927655
N-[3-(3-cyanopropoxy)phenyl]-3-methyl-1-benzothiophene-2-carboxamide
CID 55960734
N-[3-(3-cyanopropoxy)phenyl]-2-methyl-2-(methylamino)propanamide
CID 62847252
2-amino-N-[2-[3-(3-cyanopropoxy)anilino]-2-oxoethyl]acetamide
CID 60928110
2,5-dichloro-N-[3-(3-cyanopropoxy)phenyl]thiophene-3-carboxamide
CID 87026605

Frequently Asked Questions

What is the IUPAC name of N-[3-(3-cyanopropoxy)phenyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
The IUPAC name of N-[3-(3-cyanopropoxy)phenyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide (CID 87026616) is N-[3-(3-cyanopropoxy)phenyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[3-(3-cyanopropoxy)phenyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-[3-(3-cyanopropoxy)phenyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide is CSc1nc(C(C)C)nc(C)c1C(=O)Nc1cccc(OCCCC#N)c1.
What is the InChIKey of N-[3-(3-cyanopropoxy)phenyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
The InChIKey is MOVGRGVZAAQSSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-13(2)18-22-14(3)17(20(24-18)27-4)19(25)23-15-8-7-9-16(12-15)26-11-6-5-10-21/h7-9,12-13H,5-6,11H2,1-4H3,(H,23,25).
What are the key properties of N-[3-(3-cyanopropoxy)phenyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
N-[3-(3-cyanopropoxy)phenyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 384.51 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3-cyanopropoxy)phenyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 87026616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).