N-benzyl-N-(2-chloroethyl)-6-propan-2-yloxypyrimidin-4-amine

C16H20ClN3O — CID 66331834

IUPACN-benzyl-N-(2-chloroethyl)-6-propan-2-yloxypyrimidin-4-amine
SMILESCC(C)Oc1cc(N(CCCl)Cc2ccccc2)ncn1
InChIInChI=1S/C16H20ClN3O/c1-13(2)21-16-10-15(18-12-19-16)20(9-8-17)11-14-6-4-3-5-7-14/h3-7,10,12-13H,8-9,11H2,1-2H3
InChIKeyDTRLSDQZLNMHPS-UHFFFAOYSA-N
MW305.81 g/mol
LogP3.51
Rot. Bonds7

About N-benzyl-N-(2-chloroethyl)-6-propan-2-yloxypyrimidin-4-amine

N-benzyl-N-(2-chloroethyl)-6-propan-2-yloxypyrimidin-4-amine (PubChem CID 66331834) has the molecular formula C16H20ClN3O and a molecular weight of 305.81 g/mol. Its IUPAC name is N-benzyl-N-(2-chloroethyl)-6-propan-2-yloxypyrimidin-4-amine.

Molecular Properties

Compound NameN-benzyl-N-(2-chloroethyl)-6-propan-2-yloxypyrimidin-4-amine
PubChem CID66331834
Molecular FormulaC16H20ClN3O
Molecular Weight305.81 g/mol
Exact Mass305.13
IUPAC NameN-benzyl-N-(2-chloroethyl)-6-propan-2-yloxypyrimidin-4-amine
SMILESCC(C)Oc1cc(N(CCCl)Cc2ccccc2)ncn1
InChIInChI=1S/C16H20ClN3O/c1-13(2)21-16-10-15(18-12-19-16)20(9-8-17)11-14-6-4-3-5-7-14/h3-7,10,12-13H,8-9,11H2,1-2H3
InChIKeyDTRLSDQZLNMHPS-UHFFFAOYSA-N
XLogP3.51
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.81
LogP ≤ 53.51
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

N-benzyl-6-chloro-N-(2-methoxyethyl)pyrimidin-4-amine
CID 174533398
N,N-dibenzyl-6-chloropyrimidin-4-amine
CID 130157763
N-(2-chloroethyl)-6-ethoxy-N-ethylpyrimidin-4-amine
CID 66334187
N-benzyl-N-(2-chloroethyl)-6-methylpyridazin-3-amine
CID 55183680
N-benzyl-N-(2-chloroethyl)-5-methylpyridazin-3-amine
CID 106550604
N-(2-chloroethyl)-6-propoxy-N-propylpyrimidin-4-amine
CID 66333214
2-[(6-propan-2-yloxypyrimidin-4-yl)-prop-2-enylamino]acetic acid
CID 79263368
N-benzyl-1-chloro-N-(2-chloroethyl)ethanamine;hydrochloride
CID 176884275
4-N,6-N-dibenzyl-4-N-ethyl-6-N-methylpyrimidine-4,6-diamine
CID 112859420
N'-cyclopropyl-N'-(6-propan-2-yloxypyrimidin-4-yl)ethane-1,2-diamine
CID 66333463
N-benzyl-N-(2-chloroethyl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine
CID 63388532
6-N-benzyl-6-N-methyl-4-N,4-N-dipropylpyrimidine-4,6-diamine
CID 112859466

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-chloroethyl)-6-propan-2-yloxypyrimidin-4-amine?
The IUPAC name of N-benzyl-N-(2-chloroethyl)-6-propan-2-yloxypyrimidin-4-amine (CID 66331834) is N-benzyl-N-(2-chloroethyl)-6-propan-2-yloxypyrimidin-4-amine.
What is the SMILES notation for N-benzyl-N-(2-chloroethyl)-6-propan-2-yloxypyrimidin-4-amine?
The canonical SMILES for N-benzyl-N-(2-chloroethyl)-6-propan-2-yloxypyrimidin-4-amine is CC(C)Oc1cc(N(CCCl)Cc2ccccc2)ncn1.
What is the InChIKey of N-benzyl-N-(2-chloroethyl)-6-propan-2-yloxypyrimidin-4-amine?
The InChIKey is DTRLSDQZLNMHPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O/c1-13(2)21-16-10-15(18-12-19-16)20(9-8-17)11-14-6-4-3-5-7-14/h3-7,10,12-13H,8-9,11H2,1-2H3.
What are the key properties of N-benzyl-N-(2-chloroethyl)-6-propan-2-yloxypyrimidin-4-amine?
N-benzyl-N-(2-chloroethyl)-6-propan-2-yloxypyrimidin-4-amine has a molecular weight of 305.81 g/mol, XLogP of 3.51, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-chloroethyl)-6-propan-2-yloxypyrimidin-4-amine is sourced from PubChem (CID 66331834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).