N-[[3-(chloromethyl)phenyl]methyl]-6-propoxypyrimidin-4-amine

C15H18ClN3O — CID 66332407

IUPACN-[[3-(chloromethyl)phenyl]methyl]-6-propoxypyrimidin-4-amine
SMILESCCCOc1cc(NCc2cccc(CCl)c2)ncn1
InChIInChI=1S/C15H18ClN3O/c1-2-6-20-15-8-14(18-11-19-15)17-10-13-5-3-4-12(7-13)9-16/h3-5,7-8,11H,2,6,9-10H2,1H3,(H,17,18,19)
InChIKeyBSCKEMXYNIQIOS-UHFFFAOYSA-N
MW291.78 g/mol
LogP3.62
Rot. Bonds7

About N-[[3-(chloromethyl)phenyl]methyl]-6-propoxypyrimidin-4-amine

N-[[3-(chloromethyl)phenyl]methyl]-6-propoxypyrimidin-4-amine (PubChem CID 66332407) has the molecular formula C15H18ClN3O and a molecular weight of 291.78 g/mol. Its IUPAC name is N-[[3-(chloromethyl)phenyl]methyl]-6-propoxypyrimidin-4-amine.

Molecular Properties

Compound NameN-[[3-(chloromethyl)phenyl]methyl]-6-propoxypyrimidin-4-amine
PubChem CID66332407
Molecular FormulaC15H18ClN3O
Molecular Weight291.78 g/mol
Exact Mass291.11
IUPAC NameN-[[3-(chloromethyl)phenyl]methyl]-6-propoxypyrimidin-4-amine
SMILESCCCOc1cc(NCc2cccc(CCl)c2)ncn1
InChIInChI=1S/C15H18ClN3O/c1-2-6-20-15-8-14(18-11-19-15)17-10-13-5-3-4-12(7-13)9-16/h3-5,7-8,11H,2,6,9-10H2,1H3,(H,17,18,19)
InChIKeyBSCKEMXYNIQIOS-UHFFFAOYSA-N
XLogP3.62
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[[(6-propoxypyrimidin-4-yl)amino]methyl]phenol
CID 114332543
N-[(3-bromophenyl)methyl]-6-ethoxypyrimidin-4-amine
CID 66329969
6-propoxy-N-(pyridin-2-ylmethyl)pyrimidin-4-amine
CID 66327754
6-butoxy-N-(pyridin-3-ylmethyl)pyrimidin-4-amine
CID 82453638
N-[(3-methyl-2-pyridinyl)methyl]-6-propoxypyrimidin-4-amine
CID 66329796
N-(2-chloro-2-phenylethyl)-6-propoxypyrimidin-4-amine
CID 66331181
N-(2-phenoxyethyl)-6-propoxypyrimidin-4-amine
CID 66329980
N-[(3-bromophenyl)methyl]-6-methoxypyrimidin-4-amine
CID 66327634
4-N-[(3-ethoxyphenyl)methyl]pyrimidine-4,6-diamine
CID 115612215
N-(1H-imidazol-2-ylmethyl)-6-propoxypyrimidin-4-amine
CID 66329022
6-ethoxy-N-[[3-(1H-1,2,4-triazol-5-yl)phenyl]methyl]pyrimidin-4-amine
CID 91660997
N-[(4-methyl-1,3-thiazol-5-yl)methyl]-6-propoxypyrimidin-4-amine
CID 66328817

Frequently Asked Questions

What is the IUPAC name of N-[[3-(chloromethyl)phenyl]methyl]-6-propoxypyrimidin-4-amine?
The IUPAC name of N-[[3-(chloromethyl)phenyl]methyl]-6-propoxypyrimidin-4-amine (CID 66332407) is N-[[3-(chloromethyl)phenyl]methyl]-6-propoxypyrimidin-4-amine.
What is the SMILES notation for N-[[3-(chloromethyl)phenyl]methyl]-6-propoxypyrimidin-4-amine?
The canonical SMILES for N-[[3-(chloromethyl)phenyl]methyl]-6-propoxypyrimidin-4-amine is CCCOc1cc(NCc2cccc(CCl)c2)ncn1.
What is the InChIKey of N-[[3-(chloromethyl)phenyl]methyl]-6-propoxypyrimidin-4-amine?
The InChIKey is BSCKEMXYNIQIOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O/c1-2-6-20-15-8-14(18-11-19-15)17-10-13-5-3-4-12(7-13)9-16/h3-5,7-8,11H,2,6,9-10H2,1H3,(H,17,18,19).
What are the key properties of N-[[3-(chloromethyl)phenyl]methyl]-6-propoxypyrimidin-4-amine?
N-[[3-(chloromethyl)phenyl]methyl]-6-propoxypyrimidin-4-amine has a molecular weight of 291.78 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(chloromethyl)phenyl]methyl]-6-propoxypyrimidin-4-amine is sourced from PubChem (CID 66332407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).