N,N-bis(2-chloroethyl)-4-methoxypyrimidin-2-amine

C9H13Cl2N3O — CID 54226938

IUPACN,N-bis(2-chloroethyl)-4-methoxypyrimidin-2-amine
SMILESCOc1ccnc(N(CCCl)CCCl)n1
InChIInChI=1S/C9H13Cl2N3O/c1-15-8-2-5-12-9(13-8)14(6-3-10)7-4-11/h2,5H,3-4,6-7H2,1H3
InChIKeyQGMOLJZSUKQOSE-UHFFFAOYSA-N
MW250.13 g/mol
LogP1.77
Rot. Bonds6

About N,N-bis(2-chloroethyl)-4-methoxypyrimidin-2-amine

N,N-bis(2-chloroethyl)-4-methoxypyrimidin-2-amine (PubChem CID 54226938) has the molecular formula C9H13Cl2N3O and a molecular weight of 250.13 g/mol. Its IUPAC name is N,N-bis(2-chloroethyl)-4-methoxypyrimidin-2-amine.

Molecular Properties

Compound NameN,N-bis(2-chloroethyl)-4-methoxypyrimidin-2-amine
PubChem CID54226938
Molecular FormulaC9H13Cl2N3O
Molecular Weight250.13 g/mol
Exact Mass249.04
IUPAC NameN,N-bis(2-chloroethyl)-4-methoxypyrimidin-2-amine
SMILESCOc1ccnc(N(CCCl)CCCl)n1
InChIInChI=1S/C9H13Cl2N3O/c1-15-8-2-5-12-9(13-8)14(6-3-10)7-4-11/h2,5H,3-4,6-7H2,1H3
InChIKeyQGMOLJZSUKQOSE-UHFFFAOYSA-N
XLogP1.77
TPSA38.25 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.13
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N,N-bis(2-chloroethyl)-4-methoxypyrimidin-2-amine?
The IUPAC name of N,N-bis(2-chloroethyl)-4-methoxypyrimidin-2-amine (CID 54226938) is N,N-bis(2-chloroethyl)-4-methoxypyrimidin-2-amine.
What is the SMILES notation for N,N-bis(2-chloroethyl)-4-methoxypyrimidin-2-amine?
The canonical SMILES for N,N-bis(2-chloroethyl)-4-methoxypyrimidin-2-amine is COc1ccnc(N(CCCl)CCCl)n1.
What is the InChIKey of N,N-bis(2-chloroethyl)-4-methoxypyrimidin-2-amine?
The InChIKey is QGMOLJZSUKQOSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13Cl2N3O/c1-15-8-2-5-12-9(13-8)14(6-3-10)7-4-11/h2,5H,3-4,6-7H2,1H3.
What are the key properties of N,N-bis(2-chloroethyl)-4-methoxypyrimidin-2-amine?
N,N-bis(2-chloroethyl)-4-methoxypyrimidin-2-amine has a molecular weight of 250.13 g/mol, XLogP of 1.77, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-bis(2-chloroethyl)-4-methoxypyrimidin-2-amine is sourced from PubChem (CID 54226938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).