2,5-bis(2-chloroethyl)pyrimidin-4-amine

C8H11Cl2N3 — CID 123359633

IUPAC2,5-bis(2-chloroethyl)pyrimidin-4-amine
SMILESNc1nc(CCCl)ncc1CCCl
InChIInChI=1S/C8H11Cl2N3/c9-3-1-6-5-12-7(2-4-10)13-8(6)11/h5H,1-4H2,(H2,11,12,13)
InChIKeyDOKUINXAWXHRFQ-UHFFFAOYSA-N
MW220.10 g/mol
LogP1.62
Rot. Bonds4

About 2,5-bis(2-chloroethyl)pyrimidin-4-amine

2,5-bis(2-chloroethyl)pyrimidin-4-amine (PubChem CID 123359633) has the molecular formula C8H11Cl2N3 and a molecular weight of 220.10 g/mol. Its IUPAC name is 2,5-bis(2-chloroethyl)pyrimidin-4-amine.

Molecular Properties

Compound Name2,5-bis(2-chloroethyl)pyrimidin-4-amine
PubChem CID123359633
Molecular FormulaC8H11Cl2N3
Molecular Weight220.10 g/mol
Exact Mass219.03
IUPAC Name2,5-bis(2-chloroethyl)pyrimidin-4-amine
SMILESNc1nc(CCCl)ncc1CCCl
InChIInChI=1S/C8H11Cl2N3/c9-3-1-6-5-12-7(2-4-10)13-8(6)11/h5H,1-4H2,(H2,11,12,13)
InChIKeyDOKUINXAWXHRFQ-UHFFFAOYSA-N
XLogP1.62
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.10
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-(chloromethyl)-2-ethylpyrimidin-4-amine
CID 118060527
5-(aminomethyl)-2-(3-methoxypropyl)pyrimidin-4-amine
CID 65093955
5-(aminomethyl)-2-ethylpyrimidin-4-amine;hydrochloride
CID 133062849
5-(2-iodoethyl)pyrimidine-2,4-diamine
CID 130205960
5-(aminomethyl)-2-[(dimethylamino)methyl]pyrimidin-4-amine
CID 79085948
2-(3,3-dimethylbutyl)-5-methylpyrimidin-4-amine
CID 130494265
2-(4-amino-2-methylpyrimidin-5-yl)ethanol
CID 129317411
2-(chloromethyl)-5-(trifluoromethyl)pyrimidin-4-amine
CID 123571784
2-(2-aminoethyl)-5-propan-2-ylpyrimidin-4-amine
CID 83816945
(2,4-diaminopyrimidin-5-yl)methanethiol
CID 141014198
5-hexylpyrimidine-2,4-diamine
CID 23086565
2-(2-chloroethyl)-1,3,5-triazine
CID 69167815

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(2-chloroethyl)pyrimidin-4-amine?
The IUPAC name of 2,5-bis(2-chloroethyl)pyrimidin-4-amine (CID 123359633) is 2,5-bis(2-chloroethyl)pyrimidin-4-amine.
What is the SMILES notation for 2,5-bis(2-chloroethyl)pyrimidin-4-amine?
The canonical SMILES for 2,5-bis(2-chloroethyl)pyrimidin-4-amine is Nc1nc(CCCl)ncc1CCCl.
What is the InChIKey of 2,5-bis(2-chloroethyl)pyrimidin-4-amine?
The InChIKey is DOKUINXAWXHRFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11Cl2N3/c9-3-1-6-5-12-7(2-4-10)13-8(6)11/h5H,1-4H2,(H2,11,12,13).
What are the key properties of 2,5-bis(2-chloroethyl)pyrimidin-4-amine?
2,5-bis(2-chloroethyl)pyrimidin-4-amine has a molecular weight of 220.10 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(2-chloroethyl)pyrimidin-4-amine is sourced from PubChem (CID 123359633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).