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

C21H28N4O2S — CID 78864064

IUPACN-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
SMILESCSc1nc(C(C)C)nc(C)c1C(=O)NCc1cccnc1OC1CCCC1
InChIInChI=1S/C21H28N4O2S/c1-13(2)18-24-14(3)17(21(25-18)28-4)19(26)23-12-15-8-7-11-22-20(15)27-16-9-5-6-10-16/h7-8,11,13,16H,5-6,9-10,12H2,1-4H3,(H,23,26)
InChIKeyGRJMBDGWVJLHAX-UHFFFAOYSA-N
MW400.55 g/mol
LogP4.28
Rot. Bonds7

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

N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide (PubChem CID 78864064) has the molecular formula C21H28N4O2S and a molecular weight of 400.55 g/mol. Its IUPAC name is N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide.

Molecular Properties

Compound NameN-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
PubChem CID78864064
Molecular FormulaC21H28N4O2S
Molecular Weight400.55 g/mol
Exact Mass400.19
IUPAC NameN-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide
SMILESCSc1nc(C(C)C)nc(C)c1C(=O)NCc1cccnc1OC1CCCC1
InChIInChI=1S/C21H28N4O2S/c1-13(2)18-24-14(3)17(21(25-18)28-4)19(26)23-12-15-8-7-11-22-20(15)27-16-9-5-6-10-16/h7-8,11,13,16H,5-6,9-10,12H2,1-4H3,(H,23,26)
InChIKeyGRJMBDGWVJLHAX-UHFFFAOYSA-N
XLogP4.28
TPSA77.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.55
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
The IUPAC name of N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide (CID 78864064) is N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide.
What is the SMILES notation for N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
The canonical SMILES for N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide is CSc1nc(C(C)C)nc(C)c1C(=O)NCc1cccnc1OC1CCCC1.
What is the InChIKey of N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
The InChIKey is GRJMBDGWVJLHAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O2S/c1-13(2)18-24-14(3)17(21(25-18)28-4)19(26)23-12-15-8-7-11-22-20(15)27-16-9-5-6-10-16/h7-8,11,13,16H,5-6,9-10,12H2,1-4H3,(H,23,26).
What are the key properties of N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide?
N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide has a molecular weight of 400.55 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-cyclopentyloxy-3-pyridinyl)methyl]-4-methyl-6-methylsulfanyl-2-propan-2-ylpyrimidine-5-carboxamide is sourced from PubChem (CID 78864064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).