4-(chloromethyl)-N-cyclopropyl-2-propan-2-yl-N-(thiophen-3-ylmethyl)pyrimidin-5-amine

C16H20ClN3S — CID 62086549

IUPAC4-(chloromethyl)-N-cyclopropyl-2-propan-2-yl-N-(thiophen-3-ylmethyl)pyrimidin-5-amine
SMILESCC(C)c1ncc(N(Cc2ccsc2)C2CC2)c(CCl)n1
InChIInChI=1S/C16H20ClN3S/c1-11(2)16-18-8-15(14(7-17)19-16)20(13-3-4-13)9-12-5-6-21-10-12/h5-6,8,10-11,13H,3-4,7,9H2,1-2H3
InChIKeyDKKMXQCGSJVXFU-UHFFFAOYSA-N
MW321.88 g/mol
LogP4.57
Rot. Bonds6

About 4-(chloromethyl)-N-cyclopropyl-2-propan-2-yl-N-(thiophen-3-ylmethyl)pyrimidin-5-amine

4-(chloromethyl)-N-cyclopropyl-2-propan-2-yl-N-(thiophen-3-ylmethyl)pyrimidin-5-amine (PubChem CID 62086549) has the molecular formula C16H20ClN3S and a molecular weight of 321.88 g/mol. Its IUPAC name is 4-(chloromethyl)-N-cyclopropyl-2-propan-2-yl-N-(thiophen-3-ylmethyl)pyrimidin-5-amine.

Molecular Properties

Compound Name4-(chloromethyl)-N-cyclopropyl-2-propan-2-yl-N-(thiophen-3-ylmethyl)pyrimidin-5-amine
PubChem CID62086549
Molecular FormulaC16H20ClN3S
Molecular Weight321.88 g/mol
Exact Mass321.11
IUPAC Name4-(chloromethyl)-N-cyclopropyl-2-propan-2-yl-N-(thiophen-3-ylmethyl)pyrimidin-5-amine
SMILESCC(C)c1ncc(N(Cc2ccsc2)C2CC2)c(CCl)n1
InChIInChI=1S/C16H20ClN3S/c1-11(2)16-18-8-15(14(7-17)19-16)20(13-3-4-13)9-12-5-6-21-10-12/h5-6,8,10-11,13H,3-4,7,9H2,1-2H3
InChIKeyDKKMXQCGSJVXFU-UHFFFAOYSA-N
XLogP4.57
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.88
LogP ≤ 54.57
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-(chloromethyl)-N-cyclohexyl-N-methyl-2-propan-2-ylpyrimidin-5-amine
CID 62087436
4-(chloromethyl)-N-methyl-N-(2-methylcyclohexyl)-2-propan-2-ylpyrimidin-5-amine
CID 63446591
4-(chloromethyl)-N-methyl-N-(oxan-4-yl)-2-propan-2-ylpyrimidin-5-amine
CID 55032990
4-(chloromethyl)-N-ethyl-N-methyl-2-propan-2-ylpyrimidin-5-amine
CID 62088695
4-[(1R)-1-aminoethyl]-2-chloro-N-cyclopropyl-N-(thiophen-3-ylmethyl)aniline
CID 63368575
(1R)-1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-6-fluorophenyl]ethanol
CID 63371267
6-chloro-N-cyclopropyl-2,5-dimethyl-N-(thiophen-3-ylmethyl)pyrimidin-4-amine
CID 63729453
4-(chloromethyl)-N,2-di(propan-2-yl)-N-(thiophen-2-ylmethyl)pyrimidin-5-amine
CID 62087440
1-[4-[cyclopropyl(thiophen-3-ylmethyl)amino]-3-fluorophenyl]ethanol
CID 61434878
5-(bromomethyl)-N-cyclopropyl-3-methyl-N-(thiophen-3-ylmethyl)pyridin-2-amine
CID 107081264
1-[2-[cyclopropyl(thiophen-3-ylmethyl)amino]-5-fluorophenyl]ethanol
CID 61434629
N-cyclopropyl-N-(thiophen-3-ylmethyl)thieno[2,3-d]pyrimidin-4-amine
CID 56799553

Frequently Asked Questions

What is the IUPAC name of 4-(chloromethyl)-N-cyclopropyl-2-propan-2-yl-N-(thiophen-3-ylmethyl)pyrimidin-5-amine?
The IUPAC name of 4-(chloromethyl)-N-cyclopropyl-2-propan-2-yl-N-(thiophen-3-ylmethyl)pyrimidin-5-amine (CID 62086549) is 4-(chloromethyl)-N-cyclopropyl-2-propan-2-yl-N-(thiophen-3-ylmethyl)pyrimidin-5-amine.
What is the SMILES notation for 4-(chloromethyl)-N-cyclopropyl-2-propan-2-yl-N-(thiophen-3-ylmethyl)pyrimidin-5-amine?
The canonical SMILES for 4-(chloromethyl)-N-cyclopropyl-2-propan-2-yl-N-(thiophen-3-ylmethyl)pyrimidin-5-amine is CC(C)c1ncc(N(Cc2ccsc2)C2CC2)c(CCl)n1.
What is the InChIKey of 4-(chloromethyl)-N-cyclopropyl-2-propan-2-yl-N-(thiophen-3-ylmethyl)pyrimidin-5-amine?
The InChIKey is DKKMXQCGSJVXFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3S/c1-11(2)16-18-8-15(14(7-17)19-16)20(13-3-4-13)9-12-5-6-21-10-12/h5-6,8,10-11,13H,3-4,7,9H2,1-2H3.
What are the key properties of 4-(chloromethyl)-N-cyclopropyl-2-propan-2-yl-N-(thiophen-3-ylmethyl)pyrimidin-5-amine?
4-(chloromethyl)-N-cyclopropyl-2-propan-2-yl-N-(thiophen-3-ylmethyl)pyrimidin-5-amine has a molecular weight of 321.88 g/mol, XLogP of 4.57, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(chloromethyl)-N-cyclopropyl-2-propan-2-yl-N-(thiophen-3-ylmethyl)pyrimidin-5-amine is sourced from PubChem (CID 62086549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).