2-cyclopropyl-4-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrimidine

C15H13Cl2FN2O — CID 166626432

IUPAC2-cyclopropyl-4-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrimidine
SMILESC[C@H](Oc1ccnc(C2CC2)n1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C15H13Cl2FN2O/c1-8(13-10(16)4-5-11(18)14(13)17)21-12-6-7-19-15(20-12)9-2-3-9/h4-9H,2-3H2,1H3/t8-/m0/s1
InChIKeyTWRMNHFFSGWQKS-QMMMGPOBSA-N
MW327.19 g/mol
LogP4.94
Rot. Bonds4

About 2-cyclopropyl-4-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrimidine

2-cyclopropyl-4-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrimidine (PubChem CID 166626432) has the molecular formula C15H13Cl2FN2O and a molecular weight of 327.19 g/mol. Its IUPAC name is 2-cyclopropyl-4-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrimidine.

Molecular Properties

Compound Name2-cyclopropyl-4-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrimidine
PubChem CID166626432
Molecular FormulaC15H13Cl2FN2O
Molecular Weight327.19 g/mol
Exact Mass326.04
IUPAC Name2-cyclopropyl-4-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrimidine
SMILESC[C@H](Oc1ccnc(C2CC2)n1)c1c(Cl)ccc(F)c1Cl
InChIInChI=1S/C15H13Cl2FN2O/c1-8(13-10(16)4-5-11(18)14(13)17)21-12-6-7-19-15(20-12)9-2-3-9/h4-9H,2-3H2,1H3/t8-/m0/s1
InChIKeyTWRMNHFFSGWQKS-QMMMGPOBSA-N
XLogP4.94
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.19
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-[(2,4-dichlorophenyl)methoxy]pyrimidin-2-yl]-N',N'-diethylbutane-1,4-diamine
CID 44400947
4-N-[4-[(2,4-dichlorophenyl)methoxy]pyrimidin-2-yl]-1-N,1-N-diethylpentane-1,4-diamine
CID 44401027
N-[4-[(2,4-dichlorophenyl)methoxy]pyrimidin-2-yl]-N',N'-dimethylpentane-1,5-diamine
CID 44401066
N-[4-[(2,4-dichlorophenyl)methoxy]pyrimidin-2-yl]-N',N'-diethylpropane-1,3-diamine
CID 44401087
N-[4-[(2,4-dichlorophenyl)methoxy]pyrimidin-2-yl]-N',N'-diethylethane-1,2-diamine
CID 44401153
[4-(2,4-Dichloro-benzyloxy)-pyrimidin-2-yl]-(1,5-dimethyl-hexyl)-amine
CID 44401090
4-Chloro-6-[(2-chlorophenyl)methoxy]pyrimidine
CID 61278755
2-Chloro-4-[(2-fluorophenyl)methoxy]pyrimidine
CID 63937747
4-[(4-Fluorophenyl)methoxy]-2-methylpyrimidine
CID 22937801
6-[(2-chloro-4-fluorophenyl)methoxy]-5-[(E)-methoxyiminomethyl]pyrimidin-4-amine
CID 59003831
6-[(2-Chloro-4-fluorophenyl)methoxy]-5-(methoxyiminomethyl)pyrimidin-4-amine
CID 72486654
2-Chloro-4-(4-fluorobenzyloxy)pyrimidine
CID 86070730

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-4-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrimidine?
The IUPAC name of 2-cyclopropyl-4-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrimidine (CID 166626432) is 2-cyclopropyl-4-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrimidine.
What is the SMILES notation for 2-cyclopropyl-4-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrimidine?
The canonical SMILES for 2-cyclopropyl-4-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrimidine is C[C@H](Oc1ccnc(C2CC2)n1)c1c(Cl)ccc(F)c1Cl.
What is the InChIKey of 2-cyclopropyl-4-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrimidine?
The InChIKey is TWRMNHFFSGWQKS-QMMMGPOBSA-N. The full InChI is InChI=1S/C15H13Cl2FN2O/c1-8(13-10(16)4-5-11(18)14(13)17)21-12-6-7-19-15(20-12)9-2-3-9/h4-9H,2-3H2,1H3/t8-/m0/s1.
What are the key properties of 2-cyclopropyl-4-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrimidine?
2-cyclopropyl-4-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrimidine has a molecular weight of 327.19 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-4-[(1S)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]pyrimidine is sourced from PubChem (CID 166626432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).