N-[1-(chloromethyl)cyclopentyl]-4-ethoxypyrimidin-2-amine

C12H18ClN3O — CID 112639280

IUPACN-[1-(chloromethyl)cyclopentyl]-4-ethoxypyrimidin-2-amine
SMILESCCOc1ccnc(NC2(CCl)CCCC2)n1
InChIInChI=1S/C12H18ClN3O/c1-2-17-10-5-8-14-11(15-10)16-12(9-13)6-3-4-7-12/h5,8H,2-4,6-7,9H2,1H3,(H,14,15,16)
InChIKeyBRXFYCYTCMDQIY-UHFFFAOYSA-N
MW255.75 g/mol
LogP2.84
Rot. Bonds5

About N-[1-(chloromethyl)cyclopentyl]-4-ethoxypyrimidin-2-amine

N-[1-(chloromethyl)cyclopentyl]-4-ethoxypyrimidin-2-amine (PubChem CID 112639280) has the molecular formula C12H18ClN3O and a molecular weight of 255.75 g/mol. Its IUPAC name is N-[1-(chloromethyl)cyclopentyl]-4-ethoxypyrimidin-2-amine.

Molecular Properties

Compound NameN-[1-(chloromethyl)cyclopentyl]-4-ethoxypyrimidin-2-amine
PubChem CID112639280
Molecular FormulaC12H18ClN3O
Molecular Weight255.75 g/mol
Exact Mass255.11
IUPAC NameN-[1-(chloromethyl)cyclopentyl]-4-ethoxypyrimidin-2-amine
SMILESCCOc1ccnc(NC2(CCl)CCCC2)n1
InChIInChI=1S/C12H18ClN3O/c1-2-17-10-5-8-14-11(15-10)16-12(9-13)6-3-4-7-12/h5,8H,2-4,6-7,9H2,1H3,(H,14,15,16)
InChIKeyBRXFYCYTCMDQIY-UHFFFAOYSA-N
XLogP2.84
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.75
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(chloromethyl)oxan-4-yl]-4-methoxypyrimidin-2-amine
CID 106300153
[1-[(4-propoxypyrimidin-2-yl)amino]cyclohexyl]methanol
CID 112637519
N-[1-(chloromethyl)cyclopentyl]-6-ethoxypyrimidin-4-amine
CID 66332973
N-(1-chloropropan-2-yl)-4-ethoxypyrimidin-2-amine
CID 112639273
N-[1-(chloromethyl)cyclohexyl]-6-ethoxypyrimidin-4-amine
CID 66333382
N-(1,3-dichloro-2-methylpropan-2-yl)-4-ethoxypyrimidin-2-amine
CID 112639440
N-cycloheptyl-4-ethoxypyrimidin-2-amine
CID 112636626
N-cyclopropyl-4-ethoxypyrimidin-2-amine
CID 94830398
1-[(4-ethoxypyrimidin-2-yl)amino]-3-methylcyclohexane-1-carboxylic acid
CID 115974051
N-[4-(chloromethyl)phenyl]-4-ethoxypyrimidin-2-amine
CID 112639276
N-[1-(chloromethyl)cyclopentyl]-3-methylpyridin-2-amine
CID 65029490
4-ethoxy-N-(2-methoxycyclopentyl)pyrimidin-2-amine
CID 112637423

Frequently Asked Questions

What is the IUPAC name of N-[1-(chloromethyl)cyclopentyl]-4-ethoxypyrimidin-2-amine?
The IUPAC name of N-[1-(chloromethyl)cyclopentyl]-4-ethoxypyrimidin-2-amine (CID 112639280) is N-[1-(chloromethyl)cyclopentyl]-4-ethoxypyrimidin-2-amine.
What is the SMILES notation for N-[1-(chloromethyl)cyclopentyl]-4-ethoxypyrimidin-2-amine?
The canonical SMILES for N-[1-(chloromethyl)cyclopentyl]-4-ethoxypyrimidin-2-amine is CCOc1ccnc(NC2(CCl)CCCC2)n1.
What is the InChIKey of N-[1-(chloromethyl)cyclopentyl]-4-ethoxypyrimidin-2-amine?
The InChIKey is BRXFYCYTCMDQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN3O/c1-2-17-10-5-8-14-11(15-10)16-12(9-13)6-3-4-7-12/h5,8H,2-4,6-7,9H2,1H3,(H,14,15,16).
What are the key properties of N-[1-(chloromethyl)cyclopentyl]-4-ethoxypyrimidin-2-amine?
N-[1-(chloromethyl)cyclopentyl]-4-ethoxypyrimidin-2-amine has a molecular weight of 255.75 g/mol, XLogP of 2.84, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(chloromethyl)cyclopentyl]-4-ethoxypyrimidin-2-amine is sourced from PubChem (CID 112639280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).