2-chloro-5-nitro-N-(2-thiomorpholin-4-ylethyl)pyrimidin-4-amine

C10H14ClN5O2S — CID 106326663

IUPAC2-chloro-5-nitro-N-(2-thiomorpholin-4-ylethyl)pyrimidin-4-amine
SMILESO=[N+]([O-])c1cnc(Cl)nc1NCCN1CCSCC1
InChIInChI=1S/C10H14ClN5O2S/c11-10-13-7-8(16(17)18)9(14-10)12-1-2-15-3-5-19-6-4-15/h7H,1-6H2,(H,12,13,14)
InChIKeyHTYHLEVSZJPCDQ-UHFFFAOYSA-N
MW303.78 g/mol
LogP1.50
Rot. Bonds5

About 2-chloro-5-nitro-N-(2-thiomorpholin-4-ylethyl)pyrimidin-4-amine

2-chloro-5-nitro-N-(2-thiomorpholin-4-ylethyl)pyrimidin-4-amine (PubChem CID 106326663) has the molecular formula C10H14ClN5O2S and a molecular weight of 303.78 g/mol. Its IUPAC name is 2-chloro-5-nitro-N-(2-thiomorpholin-4-ylethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2-chloro-5-nitro-N-(2-thiomorpholin-4-ylethyl)pyrimidin-4-amine
PubChem CID106326663
Molecular FormulaC10H14ClN5O2S
Molecular Weight303.78 g/mol
Exact Mass303.06
IUPAC Name2-chloro-5-nitro-N-(2-thiomorpholin-4-ylethyl)pyrimidin-4-amine
SMILESO=[N+]([O-])c1cnc(Cl)nc1NCCN1CCSCC1
InChIInChI=1S/C10H14ClN5O2S/c11-10-13-7-8(16(17)18)9(14-10)12-1-2-15-3-5-19-6-4-15/h7H,1-6H2,(H,12,13,14)
InChIKeyHTYHLEVSZJPCDQ-UHFFFAOYSA-N
XLogP1.50
TPSA84.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.78
LogP ≤ 51.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-N-methyl-5-nitro-4-N-(2-thiomorpholin-4-ylethyl)pyrimidine-2,4-diamine
CID 106327542
2-chloro-N-[2-(4-methylpiperidin-1-yl)ethyl]-5-nitropyrimidin-4-amine
CID 106193947
2,5-dichloro-N-(2-thiomorpholin-4-ylethyl)pyrimidin-4-amine
CID 106326689
5-nitro-4-N-(2-pyrrolidin-1-ylethyl)pyrimidine-2,4-diamine
CID 114044720
2-chloro-N-[(1-methylpiperidin-4-yl)methyl]-5-nitropyrimidin-4-amine
CID 114043245
3-nitro-N-(2-thiomorpholin-4-ylethyl)pyridin-4-amine
CID 113234717
6-chloro-4-nitro-N-(2-thiomorpholin-4-ylethyl)pyridin-2-amine
CID 103888685
6-hydrazinyl-5-nitro-N-(2-thiomorpholin-4-ylethyl)pyrimidin-4-amine
CID 106327655
6-methyl-5-nitro-N-(2-thiomorpholin-4-ylethyl)pyridin-2-amine
CID 103764691
tert-butyl N-[2-[(2-chloro-5-nitropyrimidin-4-yl)amino]ethyl]carbamate
CID 88992170
2-chloro-N-(cyclohexylmethyl)-5-nitropyrimidin-4-amine
CID 86691694
2-chloro-N-[2-(1H-imidazol-2-yl)ethyl]-5-nitropyrimidin-4-amine
CID 114156888

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-nitro-N-(2-thiomorpholin-4-ylethyl)pyrimidin-4-amine?
The IUPAC name of 2-chloro-5-nitro-N-(2-thiomorpholin-4-ylethyl)pyrimidin-4-amine (CID 106326663) is 2-chloro-5-nitro-N-(2-thiomorpholin-4-ylethyl)pyrimidin-4-amine.
What is the SMILES notation for 2-chloro-5-nitro-N-(2-thiomorpholin-4-ylethyl)pyrimidin-4-amine?
The canonical SMILES for 2-chloro-5-nitro-N-(2-thiomorpholin-4-ylethyl)pyrimidin-4-amine is O=[N+]([O-])c1cnc(Cl)nc1NCCN1CCSCC1.
What is the InChIKey of 2-chloro-5-nitro-N-(2-thiomorpholin-4-ylethyl)pyrimidin-4-amine?
The InChIKey is HTYHLEVSZJPCDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClN5O2S/c11-10-13-7-8(16(17)18)9(14-10)12-1-2-15-3-5-19-6-4-15/h7H,1-6H2,(H,12,13,14).
What are the key properties of 2-chloro-5-nitro-N-(2-thiomorpholin-4-ylethyl)pyrimidin-4-amine?
2-chloro-5-nitro-N-(2-thiomorpholin-4-ylethyl)pyrimidin-4-amine has a molecular weight of 303.78 g/mol, XLogP of 1.50, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-nitro-N-(2-thiomorpholin-4-ylethyl)pyrimidin-4-amine is sourced from PubChem (CID 106326663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).