N-[(2-thiomorpholin-4-ylpyrimidin-5-yl)methyl]propan-1-amine

C12H20N4S — CID 113388026

IUPACN-[(2-thiomorpholin-4-ylpyrimidin-5-yl)methyl]propan-1-amine
SMILESCCCNCc1cnc(N2CCSCC2)nc1
InChIInChI=1S/C12H20N4S/c1-2-3-13-8-11-9-14-12(15-10-11)16-4-6-17-7-5-16/h9-10,13H,2-8H2,1H3
InChIKeyBDBCHNPSSKZOLM-UHFFFAOYSA-N
MW252.39 g/mol
LogP1.53
Rot. Bonds5

About N-[(2-thiomorpholin-4-ylpyrimidin-5-yl)methyl]propan-1-amine

N-[(2-thiomorpholin-4-ylpyrimidin-5-yl)methyl]propan-1-amine (PubChem CID 113388026) has the molecular formula C12H20N4S and a molecular weight of 252.39 g/mol. Its IUPAC name is N-[(2-thiomorpholin-4-ylpyrimidin-5-yl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(2-thiomorpholin-4-ylpyrimidin-5-yl)methyl]propan-1-amine
PubChem CID113388026
Molecular FormulaC12H20N4S
Molecular Weight252.39 g/mol
Exact Mass252.14
IUPAC NameN-[(2-thiomorpholin-4-ylpyrimidin-5-yl)methyl]propan-1-amine
SMILESCCCNCc1cnc(N2CCSCC2)nc1
InChIInChI=1S/C12H20N4S/c1-2-3-13-8-11-9-14-12(15-10-11)16-4-6-17-7-5-16/h9-10,13H,2-8H2,1H3
InChIKeyBDBCHNPSSKZOLM-UHFFFAOYSA-N
XLogP1.53
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.39
LogP ≤ 51.53
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

N-[[5-methyl-6-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-1-amine
CID 80629616
N-[[2-(2-methylmorpholin-4-yl)pyrimidin-5-yl]methyl]propan-1-amine
CID 113388001
N-[[4-(1,4-thiazepan-4-yl)phenyl]methyl]propan-1-amine
CID 61419465
3-methyl-N-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methyl]butan-1-amine
CID 102536485
N-[(2-methylpyrimidin-5-yl)methyl]propan-1-amine
CID 60976157
N-[[2-(7,7-dimethyl-1,4-thiazepan-4-yl)pyrimidin-5-yl]methyl]-2-methoxyethanamine
CID 107457104
[6-methyl-4-[5-(propylaminomethyl)pyrimidin-2-yl]morpholin-2-yl]methanol
CID 102933644
N-[[2-(1,4-thiazepan-4-yl)-3-pyridinyl]methyl]propan-1-amine
CID 62287310
2-[2-[(2-pyrrolidin-1-ylpyrimidin-5-yl)methylamino]ethylamino]ethanol
CID 102536724
N-[(2-propylpyrimidin-5-yl)methyl]propan-1-amine
CID 62757310
N-[[3-chloro-4-(1,4-thiazepan-4-yl)phenyl]methyl]propan-1-amine
CID 81148796
N-[[2-(2-azabicyclo[2.2.1]heptan-2-yl)pyrimidin-5-yl]methyl]propan-1-amine
CID 113388147

Frequently Asked Questions

What is the IUPAC name of N-[(2-thiomorpholin-4-ylpyrimidin-5-yl)methyl]propan-1-amine?
The IUPAC name of N-[(2-thiomorpholin-4-ylpyrimidin-5-yl)methyl]propan-1-amine (CID 113388026) is N-[(2-thiomorpholin-4-ylpyrimidin-5-yl)methyl]propan-1-amine.
What is the SMILES notation for N-[(2-thiomorpholin-4-ylpyrimidin-5-yl)methyl]propan-1-amine?
The canonical SMILES for N-[(2-thiomorpholin-4-ylpyrimidin-5-yl)methyl]propan-1-amine is CCCNCc1cnc(N2CCSCC2)nc1.
What is the InChIKey of N-[(2-thiomorpholin-4-ylpyrimidin-5-yl)methyl]propan-1-amine?
The InChIKey is BDBCHNPSSKZOLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N4S/c1-2-3-13-8-11-9-14-12(15-10-11)16-4-6-17-7-5-16/h9-10,13H,2-8H2,1H3.
What are the key properties of N-[(2-thiomorpholin-4-ylpyrimidin-5-yl)methyl]propan-1-amine?
N-[(2-thiomorpholin-4-ylpyrimidin-5-yl)methyl]propan-1-amine has a molecular weight of 252.39 g/mol, XLogP of 1.53, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-thiomorpholin-4-ylpyrimidin-5-yl)methyl]propan-1-amine is sourced from PubChem (CID 113388026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).