2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-[(2-chloro-3-pyridinyl)sulfanyl]-1H-pyrimidin-6-one

C16H20ClN5OS — CID 138690392

IUPAC2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-[(2-chloro-3-pyridinyl)sulfanyl]-1H-pyrimidin-6-one
SMILESCC1(CN)CCN(c2ncc(Sc3cccnc3Cl)c(=O)[nH]2)CC1
InChIInChI=1S/C16H20ClN5OS/c1-16(10-18)4-7-22(8-5-16)15-20-9-12(14(23)21-15)24-11-3-2-6-19-13(11)17/h2-3,6,9H,4-5,7-8,10,18H2,1H3,(H,20,21,23)
InChIKeyDONOKQUMYLWEOH-UHFFFAOYSA-N
MW365.89 g/mol
LogP2.53
Rot. Bonds4

About 2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-[(2-chloro-3-pyridinyl)sulfanyl]-1H-pyrimidin-6-one

2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-[(2-chloro-3-pyridinyl)sulfanyl]-1H-pyrimidin-6-one (PubChem CID 138690392) has the molecular formula C16H20ClN5OS and a molecular weight of 365.89 g/mol. Its IUPAC name is 2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-[(2-chloro-3-pyridinyl)sulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-[(2-chloro-3-pyridinyl)sulfanyl]-1H-pyrimidin-6-one
PubChem CID138690392
Molecular FormulaC16H20ClN5OS
Molecular Weight365.89 g/mol
Exact Mass365.11
IUPAC Name2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-[(2-chloro-3-pyridinyl)sulfanyl]-1H-pyrimidin-6-one
SMILESCC1(CN)CCN(c2ncc(Sc3cccnc3Cl)c(=O)[nH]2)CC1
InChIInChI=1S/C16H20ClN5OS/c1-16(10-18)4-7-22(8-5-16)15-20-9-12(14(23)21-15)24-11-3-2-6-19-13(11)17/h2-3,6,9H,4-5,7-8,10,18H2,1H3,(H,20,21,23)
InChIKeyDONOKQUMYLWEOH-UHFFFAOYSA-N
XLogP2.53
TPSA87.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.89
LogP ≤ 52.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze 2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-[(2-chloro-3-pyridinyl)sulfanyl]-1H-pyrimidin-6-one with MolForge

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Related Compounds

[1-(3-chloro-2-pyridinyl)-4-methylpiperidin-4-yl]methanamine
CID 107160290
3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-[2-(trifluoromethyl)phenyl]sulfanyl-1H-pyrazin-2-one
CID 139509490
3-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-[(3-chloro-2-methoxy-4-pyridinyl)sulfanyl]-1H-pyrazin-2-one
CID 139509493
[1-[5-(2-chloro-3-methylphenyl)sulfanylpyrazin-2-yl]-4-methylpiperidin-4-yl]methanamine
CID 174250435
4-amino-2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-(2,3-dichlorophenoxy)-1H-pyrimidin-6-one
CID 139509517
8-[8-[(2-chloro-3-pyridinyl)sulfanyl]imidazo[1,2-c]pyrimidin-5-yl]-8-azaspiro[4.5]decane
CID 139427411
N-[3-[[5-[4-(aminomethyl)-4-methylpiperidin-1-yl]-6-oxo-1H-pyrazin-2-yl]sulfanyl]-2-chlorophenyl]-2-hydroxy-4-oxopyrido[1,2-a]pyrimidine-3-carboxamide
CID 139509488
[4-methyl-1-[(3-methyl-2-pyridinyl)methyl]piperidin-4-yl]methanamine
CID 107160723
(4-methyl-1-quinazolin-4-ylpiperidin-4-yl)methanamine
CID 107160471
(4-methyl-1-thieno[2,3-d]pyrimidin-2-ylpiperidin-4-yl)methanamine
CID 114273407
[1-(3,5-difluoro-2-pyridinyl)-4-methylpiperidin-4-yl]methanamine
CID 107160431
[1-[5-(2-chlorophenyl)-1,3-thiazol-2-yl]-3-methylpyrrolidin-3-yl]methanamine
CID 139434665

Frequently Asked Questions

What is the IUPAC name of 2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-[(2-chloro-3-pyridinyl)sulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-[(2-chloro-3-pyridinyl)sulfanyl]-1H-pyrimidin-6-one (CID 138690392) is 2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-[(2-chloro-3-pyridinyl)sulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-[(2-chloro-3-pyridinyl)sulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-[(2-chloro-3-pyridinyl)sulfanyl]-1H-pyrimidin-6-one is CC1(CN)CCN(c2ncc(Sc3cccnc3Cl)c(=O)[nH]2)CC1.
What is the InChIKey of 2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-[(2-chloro-3-pyridinyl)sulfanyl]-1H-pyrimidin-6-one?
The InChIKey is DONOKQUMYLWEOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN5OS/c1-16(10-18)4-7-22(8-5-16)15-20-9-12(14(23)21-15)24-11-3-2-6-19-13(11)17/h2-3,6,9H,4-5,7-8,10,18H2,1H3,(H,20,21,23).
What are the key properties of 2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-[(2-chloro-3-pyridinyl)sulfanyl]-1H-pyrimidin-6-one?
2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-[(2-chloro-3-pyridinyl)sulfanyl]-1H-pyrimidin-6-one has a molecular weight of 365.89 g/mol, XLogP of 2.53, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-5-[(2-chloro-3-pyridinyl)sulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 138690392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).