[4-(5-heptylpyrimidin-2-yl)phenyl] 2-chloro-3,3-dimethylbutanoate

C23H31ClN2O2 — CID 139882425

IUPAC[4-(5-heptylpyrimidin-2-yl)phenyl] 2-chloro-3,3-dimethylbutanoate
SMILESCCCCCCCc1cnc(-c2ccc(OC(=O)C(Cl)C(C)(C)C)cc2)nc1
InChIInChI=1S/C23H31ClN2O2/c1-5-6-7-8-9-10-17-15-25-21(26-16-17)18-11-13-19(14-12-18)28-22(27)20(24)23(2,3)4/h11-16,20H,5-10H2,1-4H3
InChIKeyCCIFRQFCWILISL-UHFFFAOYSA-N
MW402.97 g/mol
LogP6.22
Rot. Bonds9

About [4-(5-heptylpyrimidin-2-yl)phenyl] 2-chloro-3,3-dimethylbutanoate

[4-(5-heptylpyrimidin-2-yl)phenyl] 2-chloro-3,3-dimethylbutanoate (PubChem CID 139882425) has the molecular formula C23H31ClN2O2 and a molecular weight of 402.97 g/mol. Its IUPAC name is [4-(5-heptylpyrimidin-2-yl)phenyl] 2-chloro-3,3-dimethylbutanoate.

Molecular Properties

Compound Name[4-(5-heptylpyrimidin-2-yl)phenyl] 2-chloro-3,3-dimethylbutanoate
PubChem CID139882425
Molecular FormulaC23H31ClN2O2
Molecular Weight402.97 g/mol
Exact Mass402.21
IUPAC Name[4-(5-heptylpyrimidin-2-yl)phenyl] 2-chloro-3,3-dimethylbutanoate
SMILESCCCCCCCc1cnc(-c2ccc(OC(=O)C(Cl)C(C)(C)C)cc2)nc1
InChIInChI=1S/C23H31ClN2O2/c1-5-6-7-8-9-10-17-15-25-21(26-16-17)18-11-13-19(14-12-18)28-22(27)20(24)23(2,3)4/h11-16,20H,5-10H2,1-4H3
InChIKeyCCIFRQFCWILISL-UHFFFAOYSA-N
XLogP6.22
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.97
LogP ≤ 56.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(5-nonylpyrimidin-2-yl)phenyl] 2-chloro-4-methylpentanoate
CID 139882303
[4-(5-nonylpyrimidin-2-yl)phenyl] 4-(2-chloro-3-methylbutanoyl)oxybenzoate
CID 19844473
[4-(5-nonylpyrimidin-2-yl)phenyl] 3-butoxy-2-methylpropanoate
CID 19742429
[4-(5-decylpyrimidin-2-yl)phenyl] 4-(5-propylpyrimidin-2-yl)benzoate
CID 19992729
[4-(5-propylpyrimidin-2-yl)phenyl] 4-(5-hexylpyrimidin-2-yl)benzoate
CID 19992748
[2-[4-(4-heptylphenyl)phenyl]pyrimidin-5-yl] (2S,3S)-2-chloro-3-methylpentanoate
CID 57270745
[4-[4-(5-heptylpyrimidin-2-yl)phenyl]phenyl] (3R)-3-(2-chlorobutoxy)butanoate
CID 70423212
[4-[5-(8-cyclopentyloctyl)pyrimidin-2-yl]phenyl] (2R)-2-(trifluoromethyl)octanoate
CID 70180224
[4-(5-undecylpyrimidin-2-yl)phenyl] 5-pentylfuran-2-carboxylate
CID 22134222
O-[4-(5-decylpyrimidin-2-yl)phenyl]hydroxylamine
CID 90429249
[4-(5-octylpyrimidin-2-yl)phenyl] 4-[(2R)-1-ethoxy-1-oxopropan-2-yl]oxybenzoate
CID 139708450
[4-(5-decylpyrimidin-2-yl)phenyl] 3-pentoxypropanoate
CID 19807814

Frequently Asked Questions

What is the IUPAC name of [4-(5-heptylpyrimidin-2-yl)phenyl] 2-chloro-3,3-dimethylbutanoate?
The IUPAC name of [4-(5-heptylpyrimidin-2-yl)phenyl] 2-chloro-3,3-dimethylbutanoate (CID 139882425) is [4-(5-heptylpyrimidin-2-yl)phenyl] 2-chloro-3,3-dimethylbutanoate.
What is the SMILES notation for [4-(5-heptylpyrimidin-2-yl)phenyl] 2-chloro-3,3-dimethylbutanoate?
The canonical SMILES for [4-(5-heptylpyrimidin-2-yl)phenyl] 2-chloro-3,3-dimethylbutanoate is CCCCCCCc1cnc(-c2ccc(OC(=O)C(Cl)C(C)(C)C)cc2)nc1.
What is the InChIKey of [4-(5-heptylpyrimidin-2-yl)phenyl] 2-chloro-3,3-dimethylbutanoate?
The InChIKey is CCIFRQFCWILISL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31ClN2O2/c1-5-6-7-8-9-10-17-15-25-21(26-16-17)18-11-13-19(14-12-18)28-22(27)20(24)23(2,3)4/h11-16,20H,5-10H2,1-4H3.
What are the key properties of [4-(5-heptylpyrimidin-2-yl)phenyl] 2-chloro-3,3-dimethylbutanoate?
[4-(5-heptylpyrimidin-2-yl)phenyl] 2-chloro-3,3-dimethylbutanoate has a molecular weight of 402.97 g/mol, XLogP of 6.22, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(5-heptylpyrimidin-2-yl)phenyl] 2-chloro-3,3-dimethylbutanoate is sourced from PubChem (CID 139882425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).