2-[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ium-4-ylpropyl)acetamide

C19H33ClN5O2S+ — CID 7361503

IUPAC2-[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ium-4-ylpropyl)acetamide
SMILESCCCN(CCC)c1cc(Cl)nc(SCC(=O)NCCC[NH+]2CCOCC2)n1
InChIInChI=1S/C19H32ClN5O2S/c1-3-7-25(8-4-2)17-14-16(20)22-19(23-17)28-15-18(26)21-6-5-9-24-10-12-27-13-11-24/h14H,3-13,15H2,1-2H3,(H,21,26)/p+1
InChIKeyHVXSQCFNSBZVHS-UHFFFAOYSA-O
MW431.03 g/mol
LogP1.27
Rot. Bonds12

About 2-[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ium-4-ylpropyl)acetamide

2-[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ium-4-ylpropyl)acetamide (PubChem CID 7361503) has the molecular formula C19H33ClN5O2S+ and a molecular weight of 431.03 g/mol. Its IUPAC name is 2-[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ium-4-ylpropyl)acetamide.

Molecular Properties

Compound Name2-[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ium-4-ylpropyl)acetamide
PubChem CID7361503
Molecular FormulaC19H33ClN5O2S+
Molecular Weight431.03 g/mol
Exact Mass430.20
IUPAC Name2-[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ium-4-ylpropyl)acetamide
SMILESCCCN(CCC)c1cc(Cl)nc(SCC(=O)NCCC[NH+]2CCOCC2)n1
InChIInChI=1S/C19H32ClN5O2S/c1-3-7-25(8-4-2)17-14-16(20)22-19(23-17)28-15-18(26)21-6-5-9-24-10-12-27-13-11-24/h14H,3-13,15H2,1-2H3,(H,21,26)/p+1
InChIKeyHVXSQCFNSBZVHS-UHFFFAOYSA-O
XLogP1.27
TPSA71.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.03
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 5202723
2-[4-chloro-6-[methyl-(1-methylpiperidin-4-yl)amino]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 42754109
2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ylpropyl)acetamide
CID 42764008
2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-N-pentylacetamide
CID 5099411
2-[4-[benzyl(methyl)amino]-6-chloropyrimidin-2-yl]sulfanyl-N-propylacetamide
CID 5135355
N-butyl-2-[3-(2-morpholin-4-ium-4-ylethyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 5055398
N-benzhydryl-2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanylacetamide
CID 3983689
2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-N-[5-(diethylamino)pentan-2-yl]acetamide
CID 42753930
2-[4-chloro-6-[methyl(propyl)amino]pyrimidin-2-yl]sulfanylacetic acid
CID 42753820
2-[4-chloro-6-[cyclohexyl(methyl)amino]pyrimidin-2-yl]sulfanyl-N-(3-methoxypropyl)acetamide
CID 4543620
2-[4-chloro-6-(3-methyl-4-pentanoylpiperazin-1-yl)pyrimidin-2-yl]sulfanyl-N-(2-morpholin-4-ylethyl)acetamide
CID 4535045
2-[4-chloro-6-(diethylamino)pyrimidin-2-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 42753920

Frequently Asked Questions

What is the IUPAC name of 2-[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ium-4-ylpropyl)acetamide?
The IUPAC name of 2-[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ium-4-ylpropyl)acetamide (CID 7361503) is 2-[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ium-4-ylpropyl)acetamide.
What is the SMILES notation for 2-[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ium-4-ylpropyl)acetamide?
The canonical SMILES for 2-[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ium-4-ylpropyl)acetamide is CCCN(CCC)c1cc(Cl)nc(SCC(=O)NCCC[NH+]2CCOCC2)n1.
What is the InChIKey of 2-[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ium-4-ylpropyl)acetamide?
The InChIKey is HVXSQCFNSBZVHS-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H32ClN5O2S/c1-3-7-25(8-4-2)17-14-16(20)22-19(23-17)28-15-18(26)21-6-5-9-24-10-12-27-13-11-24/h14H,3-13,15H2,1-2H3,(H,21,26)/p+1.
What are the key properties of 2-[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ium-4-ylpropyl)acetamide?
2-[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ium-4-ylpropyl)acetamide has a molecular weight of 431.03 g/mol, XLogP of 1.27, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-(dipropylamino)pyrimidin-2-yl]sulfanyl-N-(3-morpholin-4-ium-4-ylpropyl)acetamide is sourced from PubChem (CID 7361503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).