N-(1-chloro-4-methylpentan-2-yl)-6-ethylpyrimidin-4-amine

C12H20ClN3 — CID 65029445

IUPACN-(1-chloro-4-methylpentan-2-yl)-6-ethylpyrimidin-4-amine
SMILESCCc1cc(NC(CCl)CC(C)C)ncn1
InChIInChI=1S/C12H20ClN3/c1-4-10-6-12(15-8-14-10)16-11(7-13)5-9(2)3/h6,8-9,11H,4-5,7H2,1-3H3,(H,14,15,16)
InChIKeyQUCCOTSYGITGJF-UHFFFAOYSA-N
MW241.77 g/mol
LogP3.10
Rot. Bonds6

About N-(1-chloro-4-methylpentan-2-yl)-6-ethylpyrimidin-4-amine

N-(1-chloro-4-methylpentan-2-yl)-6-ethylpyrimidin-4-amine (PubChem CID 65029445) has the molecular formula C12H20ClN3 and a molecular weight of 241.77 g/mol. Its IUPAC name is N-(1-chloro-4-methylpentan-2-yl)-6-ethylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(1-chloro-4-methylpentan-2-yl)-6-ethylpyrimidin-4-amine
PubChem CID65029445
Molecular FormulaC12H20ClN3
Molecular Weight241.77 g/mol
Exact Mass241.13
IUPAC NameN-(1-chloro-4-methylpentan-2-yl)-6-ethylpyrimidin-4-amine
SMILESCCc1cc(NC(CCl)CC(C)C)ncn1
InChIInChI=1S/C12H20ClN3/c1-4-10-6-12(15-8-14-10)16-11(7-13)5-9(2)3/h6,8-9,11H,4-5,7H2,1-3H3,(H,14,15,16)
InChIKeyQUCCOTSYGITGJF-UHFFFAOYSA-N
XLogP3.10
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.77
LogP ≤ 53.10
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

6-ethyl-N-(1-fluoropropan-2-yl)pyrimidin-4-amine
CID 130875143
N-(3,3-dimethylbutan-2-yl)-6-ethylpyrimidin-4-amine
CID 115685847
1-N-(6-ethylpyrimidin-4-yl)-4-methylpentane-1,2-diamine
CID 107159268
6-ethyl-N-(1-methylsulfanylpropan-2-yl)pyrimidin-4-amine
CID 115637622
6-ethyl-N-hex-5-yn-3-ylpyrimidin-4-amine
CID 115657894
3-[(6-ethylpyrimidin-4-yl)amino]butan-1-ol
CID 78997265
2-[(6-chloropyrimidin-4-yl)amino]-4-methylpentan-1-ol
CID 106194123
6-ethyl-N-(2-methoxypropyl)pyrimidin-4-amine
CID 102699039
3-[(6-ethylpyrimidin-4-yl)amino]-N-(2-methylpropyl)propanamide
CID 113410782
N'-(6-ethylpyrimidin-4-yl)propane-1,3-diamine
CID 61234752
N-(6-ethylpyrimidin-4-yl)-N',N'-dimethylethane-1,2-diamine
CID 61234929
3-amino-4-[(6-ethylpyrimidin-4-yl)amino]butan-2-ol
CID 64539805

Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-4-methylpentan-2-yl)-6-ethylpyrimidin-4-amine?
The IUPAC name of N-(1-chloro-4-methylpentan-2-yl)-6-ethylpyrimidin-4-amine (CID 65029445) is N-(1-chloro-4-methylpentan-2-yl)-6-ethylpyrimidin-4-amine.
What is the SMILES notation for N-(1-chloro-4-methylpentan-2-yl)-6-ethylpyrimidin-4-amine?
The canonical SMILES for N-(1-chloro-4-methylpentan-2-yl)-6-ethylpyrimidin-4-amine is CCc1cc(NC(CCl)CC(C)C)ncn1.
What is the InChIKey of N-(1-chloro-4-methylpentan-2-yl)-6-ethylpyrimidin-4-amine?
The InChIKey is QUCCOTSYGITGJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClN3/c1-4-10-6-12(15-8-14-10)16-11(7-13)5-9(2)3/h6,8-9,11H,4-5,7H2,1-3H3,(H,14,15,16).
What are the key properties of N-(1-chloro-4-methylpentan-2-yl)-6-ethylpyrimidin-4-amine?
N-(1-chloro-4-methylpentan-2-yl)-6-ethylpyrimidin-4-amine has a molecular weight of 241.77 g/mol, XLogP of 3.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-4-methylpentan-2-yl)-6-ethylpyrimidin-4-amine is sourced from PubChem (CID 65029445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).