N-(2-chloroethyl)-4-propoxy-N-propylpyrimidin-2-amine

C12H20ClN3O — CID 112639203

IUPACN-(2-chloroethyl)-4-propoxy-N-propylpyrimidin-2-amine
SMILESCCCOc1ccnc(N(CCC)CCCl)n1
InChIInChI=1S/C12H20ClN3O/c1-3-8-16(9-6-13)12-14-7-5-11(15-12)17-10-4-2/h5,7H,3-4,6,8-10H2,1-2H3
InChIKeyYFYHHCYYIKSDLO-UHFFFAOYSA-N
MW257.76 g/mol
LogP2.72
Rot. Bonds8

About N-(2-chloroethyl)-4-propoxy-N-propylpyrimidin-2-amine

N-(2-chloroethyl)-4-propoxy-N-propylpyrimidin-2-amine (PubChem CID 112639203) has the molecular formula C12H20ClN3O and a molecular weight of 257.76 g/mol. Its IUPAC name is N-(2-chloroethyl)-4-propoxy-N-propylpyrimidin-2-amine.

Molecular Properties

Compound NameN-(2-chloroethyl)-4-propoxy-N-propylpyrimidin-2-amine
PubChem CID112639203
Molecular FormulaC12H20ClN3O
Molecular Weight257.76 g/mol
Exact Mass257.13
IUPAC NameN-(2-chloroethyl)-4-propoxy-N-propylpyrimidin-2-amine
SMILESCCCOc1ccnc(N(CCC)CCCl)n1
InChIInChI=1S/C12H20ClN3O/c1-3-8-16(9-6-13)12-14-7-5-11(15-12)17-10-4-2/h5,7H,3-4,6,8-10H2,1-2H3
InChIKeyYFYHHCYYIKSDLO-UHFFFAOYSA-N
XLogP2.72
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.76
LogP ≤ 52.72
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-butyl-N-(2-chloroethyl)-4-ethoxypyrimidin-2-amine
CID 112639176
N,N-bis(2-chloroethyl)-4-methoxypyrimidin-2-amine
CID 54226938
N-(2-bromoethyl)-N-butyl-4-propoxypyrimidin-2-amine
CID 112639369
N'-butyl-N'-(4-propoxypyrimidin-2-yl)ethane-1,2-diamine
CID 112639107
N-(2-bromoethyl)-N-methyl-4-propoxypyrimidin-2-amine
CID 112639376
N-(2-chloroethyl)-6-propoxy-N-propylpyrimidin-4-amine
CID 66333214
2-[2-(dimethylamino)ethyl-(4-propoxypyrimidin-2-yl)amino]acetic acid
CID 107424754
N-(2-chloroethyl)-2-methyl-N-propylpyrimidin-4-amine
CID 63392200
N'-(4-propan-2-yloxypyrimidin-2-yl)-N'-propylpropane-1,3-diamine
CID 112636277
4-ethyl-N,N-dipropylpyrimidin-2-amine
CID 71106821
4-propoxypyrimidin-2-amine
CID 79002172
N-(2-chloroethyl)-4-methyl-6-propoxy-N-(2,2,2-trifluoroethyl)pyrimidin-2-amine
CID 107490700

Frequently Asked Questions

What is the IUPAC name of N-(2-chloroethyl)-4-propoxy-N-propylpyrimidin-2-amine?
The IUPAC name of N-(2-chloroethyl)-4-propoxy-N-propylpyrimidin-2-amine (CID 112639203) is N-(2-chloroethyl)-4-propoxy-N-propylpyrimidin-2-amine.
What is the SMILES notation for N-(2-chloroethyl)-4-propoxy-N-propylpyrimidin-2-amine?
The canonical SMILES for N-(2-chloroethyl)-4-propoxy-N-propylpyrimidin-2-amine is CCCOc1ccnc(N(CCC)CCCl)n1.
What is the InChIKey of N-(2-chloroethyl)-4-propoxy-N-propylpyrimidin-2-amine?
The InChIKey is YFYHHCYYIKSDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3O/c1-3-8-16(9-6-13)12-14-7-5-11(15-12)17-10-4-2/h5,7H,3-4,6,8-10H2,1-2H3.
What are the key properties of N-(2-chloroethyl)-4-propoxy-N-propylpyrimidin-2-amine?
N-(2-chloroethyl)-4-propoxy-N-propylpyrimidin-2-amine has a molecular weight of 257.76 g/mol, XLogP of 2.72, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloroethyl)-4-propoxy-N-propylpyrimidin-2-amine is sourced from PubChem (CID 112639203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).