N-[(5-chloro-2-pyrimidin-4-ylsulfanylphenyl)methyl]-2-methylpropan-2-amine

C15H18ClN3S — CID 114864692

IUPACN-[(5-chloro-2-pyrimidin-4-ylsulfanylphenyl)methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cc(Cl)ccc1Sc1ccncn1
InChIInChI=1S/C15H18ClN3S/c1-15(2,3)19-9-11-8-12(16)4-5-13(11)20-14-6-7-17-10-18-14/h4-8,10,19H,9H2,1-3H3
InChIKeyNZWJQMWMVUBRKD-UHFFFAOYSA-N
MW307.85 g/mol
LogP4.17
Rot. Bonds4

About N-[(5-chloro-2-pyrimidin-4-ylsulfanylphenyl)methyl]-2-methylpropan-2-amine

N-[(5-chloro-2-pyrimidin-4-ylsulfanylphenyl)methyl]-2-methylpropan-2-amine (PubChem CID 114864692) has the molecular formula C15H18ClN3S and a molecular weight of 307.85 g/mol. Its IUPAC name is N-[(5-chloro-2-pyrimidin-4-ylsulfanylphenyl)methyl]-2-methylpropan-2-amine.

Molecular Properties

Compound NameN-[(5-chloro-2-pyrimidin-4-ylsulfanylphenyl)methyl]-2-methylpropan-2-amine
PubChem CID114864692
Molecular FormulaC15H18ClN3S
Molecular Weight307.85 g/mol
Exact Mass307.09
IUPAC NameN-[(5-chloro-2-pyrimidin-4-ylsulfanylphenyl)methyl]-2-methylpropan-2-amine
SMILESCC(C)(C)NCc1cc(Cl)ccc1Sc1ccncn1
InChIInChI=1S/C15H18ClN3S/c1-15(2,3)19-9-11-8-12(16)4-5-13(11)20-14-6-7-17-10-18-14/h4-8,10,19H,9H2,1-3H3
InChIKeyNZWJQMWMVUBRKD-UHFFFAOYSA-N
XLogP4.17
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.85
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2-pyrimidin-4-ylsulfanylphenyl)methyl]-2-methylpropan-2-amine?
The IUPAC name of N-[(5-chloro-2-pyrimidin-4-ylsulfanylphenyl)methyl]-2-methylpropan-2-amine (CID 114864692) is N-[(5-chloro-2-pyrimidin-4-ylsulfanylphenyl)methyl]-2-methylpropan-2-amine.
What is the SMILES notation for N-[(5-chloro-2-pyrimidin-4-ylsulfanylphenyl)methyl]-2-methylpropan-2-amine?
The canonical SMILES for N-[(5-chloro-2-pyrimidin-4-ylsulfanylphenyl)methyl]-2-methylpropan-2-amine is CC(C)(C)NCc1cc(Cl)ccc1Sc1ccncn1.
What is the InChIKey of N-[(5-chloro-2-pyrimidin-4-ylsulfanylphenyl)methyl]-2-methylpropan-2-amine?
The InChIKey is NZWJQMWMVUBRKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3S/c1-15(2,3)19-9-11-8-12(16)4-5-13(11)20-14-6-7-17-10-18-14/h4-8,10,19H,9H2,1-3H3.
What are the key properties of N-[(5-chloro-2-pyrimidin-4-ylsulfanylphenyl)methyl]-2-methylpropan-2-amine?
N-[(5-chloro-2-pyrimidin-4-ylsulfanylphenyl)methyl]-2-methylpropan-2-amine has a molecular weight of 307.85 g/mol, XLogP of 4.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2-pyrimidin-4-ylsulfanylphenyl)methyl]-2-methylpropan-2-amine is sourced from PubChem (CID 114864692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).