4-(chloromethyl)-N,2-di(propan-2-yl)-N-(thiophen-2-ylmethyl)pyrimidin-5-amine

C16H22ClN3S — CID 62087440

IUPAC4-(chloromethyl)-N,2-di(propan-2-yl)-N-(thiophen-2-ylmethyl)pyrimidin-5-amine
SMILESCC(C)c1ncc(N(Cc2cccs2)C(C)C)c(CCl)n1
InChIInChI=1S/C16H22ClN3S/c1-11(2)16-18-9-15(14(8-17)19-16)20(12(3)4)10-13-6-5-7-21-13/h5-7,9,11-12H,8,10H2,1-4H3
InChIKeyKMYPTHREDBYVNG-UHFFFAOYSA-N
MW323.89 g/mol
LogP4.82
Rot. Bonds6

About 4-(chloromethyl)-N,2-di(propan-2-yl)-N-(thiophen-2-ylmethyl)pyrimidin-5-amine

4-(chloromethyl)-N,2-di(propan-2-yl)-N-(thiophen-2-ylmethyl)pyrimidin-5-amine (PubChem CID 62087440) has the molecular formula C16H22ClN3S and a molecular weight of 323.89 g/mol. Its IUPAC name is 4-(chloromethyl)-N,2-di(propan-2-yl)-N-(thiophen-2-ylmethyl)pyrimidin-5-amine.

Molecular Properties

Compound Name4-(chloromethyl)-N,2-di(propan-2-yl)-N-(thiophen-2-ylmethyl)pyrimidin-5-amine
PubChem CID62087440
Molecular FormulaC16H22ClN3S
Molecular Weight323.89 g/mol
Exact Mass323.12
IUPAC Name4-(chloromethyl)-N,2-di(propan-2-yl)-N-(thiophen-2-ylmethyl)pyrimidin-5-amine
SMILESCC(C)c1ncc(N(Cc2cccs2)C(C)C)c(CCl)n1
InChIInChI=1S/C16H22ClN3S/c1-11(2)16-18-9-15(14(8-17)19-16)20(12(3)4)10-13-6-5-7-21-13/h5-7,9,11-12H,8,10H2,1-4H3
InChIKeyKMYPTHREDBYVNG-UHFFFAOYSA-N
XLogP4.82
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.89
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-N-methyl-2-propan-2-yl-N-(thiophen-2-ylmethyl)pyrimidin-5-amine
CID 62299111
4-(chloromethyl)-N-propan-2-yl-N-(thiophen-2-ylmethyl)pyridin-3-amine
CID 105067372
5-(chloromethyl)-4-methyl-N-propan-2-yl-N-(thiophen-2-ylmethyl)pyrimidin-2-amine
CID 83184144
4-(chloromethyl)-N-ethyl-N-methyl-2-propan-2-ylpyrimidin-5-amine
CID 62088695
2-N-propan-2-yl-2-N-(thiophen-2-ylmethyl)pyrimidine-2,5-diamine
CID 54946553
4-(chloromethyl)-N-ethyl-N-phenyl-2-propan-2-ylpyrimidin-5-amine
CID 62087802
4-(chloromethyl)-N-methyl-2-propan-2-yl-N-(pyridin-2-ylmethyl)pyrimidin-5-amine
CID 62087271
5-N-propan-2-yl-5-N-(thiophen-2-ylmethyl)pyridine-3,5-diamine
CID 104533407
[2-propan-2-yl-5-(thiophen-2-ylmethoxy)pyrimidin-4-yl]methanamine
CID 62321741
4-(chloromethyl)-N-ethyl-N-(2-methylphenyl)-2-propan-2-ylpyrimidin-5-amine
CID 63445678
4-(chloromethyl)-N-cyclopropyl-2-propan-2-yl-N-(thiophen-3-ylmethyl)pyrimidin-5-amine
CID 62086549
5-fluoro-4-N-propan-2-yl-4-N-(thiophen-2-ylmethyl)pyrimidine-2,4-diamine
CID 80808330

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N,2-di(propan-2-yl)-N-(thiophen-2-ylmethyl)pyrimidin-5-amine?
The IUPAC name of 4-(chloromethyl)-N,2-di(propan-2-yl)-N-(thiophen-2-ylmethyl)pyrimidin-5-amine (CID 62087440) is 4-(chloromethyl)-N,2-di(propan-2-yl)-N-(thiophen-2-ylmethyl)pyrimidin-5-amine.
What is the SMILES notation for 4-(chloromethyl)-N,2-di(propan-2-yl)-N-(thiophen-2-ylmethyl)pyrimidin-5-amine?
The canonical SMILES for 4-(chloromethyl)-N,2-di(propan-2-yl)-N-(thiophen-2-ylmethyl)pyrimidin-5-amine is CC(C)c1ncc(N(Cc2cccs2)C(C)C)c(CCl)n1.
What is the InChIKey of 4-(chloromethyl)-N,2-di(propan-2-yl)-N-(thiophen-2-ylmethyl)pyrimidin-5-amine?
The InChIKey is KMYPTHREDBYVNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22ClN3S/c1-11(2)16-18-9-15(14(8-17)19-16)20(12(3)4)10-13-6-5-7-21-13/h5-7,9,11-12H,8,10H2,1-4H3.
What are the key properties of 4-(chloromethyl)-N,2-di(propan-2-yl)-N-(thiophen-2-ylmethyl)pyrimidin-5-amine?
4-(chloromethyl)-N,2-di(propan-2-yl)-N-(thiophen-2-ylmethyl)pyrimidin-5-amine has a molecular weight of 323.89 g/mol, XLogP of 4.82, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N,2-di(propan-2-yl)-N-(thiophen-2-ylmethyl)pyrimidin-5-amine is sourced from PubChem (CID 62087440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).