benzyl N-(6-chloro-2-cyclononylpyrimidin-4-yl)carbamate

C21H26ClN3O2 — CID 139393302

IUPACbenzyl N-(6-chloro-2-cyclononylpyrimidin-4-yl)carbamate
SMILESO=C(Nc1cc(Cl)nc(C2CCCCCCCC2)n1)OCc1ccccc1
InChIInChI=1S/C21H26ClN3O2/c22-18-14-19(25-21(26)27-15-16-10-6-5-7-11-16)24-20(23-18)17-12-8-3-1-2-4-9-13-17/h5-7,10-11,14,17H,1-4,8-9,12-13,15H2,(H,23,24,25,26)
InChIKeyBBATWGRLTJOTTM-UHFFFAOYSA-N
MW387.91 g/mol
LogP6.10
Rot. Bonds4

About benzyl N-(6-chloro-2-cyclononylpyrimidin-4-yl)carbamate

benzyl N-(6-chloro-2-cyclononylpyrimidin-4-yl)carbamate (PubChem CID 139393302) has the molecular formula C21H26ClN3O2 and a molecular weight of 387.91 g/mol. Its IUPAC name is benzyl N-(6-chloro-2-cyclononylpyrimidin-4-yl)carbamate.

Molecular Properties

Compound Namebenzyl N-(6-chloro-2-cyclononylpyrimidin-4-yl)carbamate
PubChem CID139393302
Molecular FormulaC21H26ClN3O2
Molecular Weight387.91 g/mol
Exact Mass387.17
IUPAC Namebenzyl N-(6-chloro-2-cyclononylpyrimidin-4-yl)carbamate
SMILESO=C(Nc1cc(Cl)nc(C2CCCCCCCC2)n1)OCc1ccccc1
InChIInChI=1S/C21H26ClN3O2/c22-18-14-19(25-21(26)27-15-16-10-6-5-7-11-16)24-20(23-18)17-12-8-3-1-2-4-9-13-17/h5-7,10-11,14,17H,1-4,8-9,12-13,15H2,(H,23,24,25,26)
InChIKeyBBATWGRLTJOTTM-UHFFFAOYSA-N
XLogP6.10
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.91
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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N-(6-chloro-2-cyclopropylpyrimidin-4-yl)cyclopropanecarboxamide
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benzyl N-[4-(4,6-dichloropyrimidin-2-yl)phenyl]carbamate
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benzyl N-(3,5-dichloro-4-hydroxyphenyl)carbamate
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benzyl N-[1-tert-butyl-5-[(1S,3S)-3-hydroxycyclopentyl]pyrazol-3-yl]carbamate
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benzyl N-[2-(3-cyclopropyl-1,2,4-oxadiazol-5-yl)thiophen-3-yl]carbamate
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Frequently Asked Questions

What is the IUPAC name of benzyl N-(6-chloro-2-cyclononylpyrimidin-4-yl)carbamate?
The IUPAC name of benzyl N-(6-chloro-2-cyclononylpyrimidin-4-yl)carbamate (CID 139393302) is benzyl N-(6-chloro-2-cyclononylpyrimidin-4-yl)carbamate.
What is the SMILES notation for benzyl N-(6-chloro-2-cyclononylpyrimidin-4-yl)carbamate?
The canonical SMILES for benzyl N-(6-chloro-2-cyclononylpyrimidin-4-yl)carbamate is O=C(Nc1cc(Cl)nc(C2CCCCCCCC2)n1)OCc1ccccc1.
What is the InChIKey of benzyl N-(6-chloro-2-cyclononylpyrimidin-4-yl)carbamate?
The InChIKey is BBATWGRLTJOTTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN3O2/c22-18-14-19(25-21(26)27-15-16-10-6-5-7-11-16)24-20(23-18)17-12-8-3-1-2-4-9-13-17/h5-7,10-11,14,17H,1-4,8-9,12-13,15H2,(H,23,24,25,26).
What are the key properties of benzyl N-(6-chloro-2-cyclononylpyrimidin-4-yl)carbamate?
benzyl N-(6-chloro-2-cyclononylpyrimidin-4-yl)carbamate has a molecular weight of 387.91 g/mol, XLogP of 6.10, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-(6-chloro-2-cyclononylpyrimidin-4-yl)carbamate is sourced from PubChem (CID 139393302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).