benzyl N-[1-(5-chloro-2-methyl-5H-pyrimidin-2-yl)cyclopropyl]carbamate

C16H18ClN3O2 — CID 123994106

IUPACbenzyl N-[1-(5-chloro-2-methyl-5H-pyrimidin-2-yl)cyclopropyl]carbamate
SMILESCC1(C2(NC(=O)OCc3ccccc3)CC2)N=CC(Cl)C=N1
InChIInChI=1S/C16H18ClN3O2/c1-15(18-9-13(17)10-19-15)16(7-8-16)20-14(21)22-11-12-5-3-2-4-6-12/h2-6,9-10,13H,7-8,11H2,1H3,(H,20,21)
InChIKeyNUETUDCGNFFPLP-UHFFFAOYSA-N
MW319.79 g/mol
LogP2.92
Rot. Bonds4

About benzyl N-[1-(5-chloro-2-methyl-5H-pyrimidin-2-yl)cyclopropyl]carbamate

benzyl N-[1-(5-chloro-2-methyl-5H-pyrimidin-2-yl)cyclopropyl]carbamate (PubChem CID 123994106) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is benzyl N-[1-(5-chloro-2-methyl-5H-pyrimidin-2-yl)cyclopropyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-(5-chloro-2-methyl-5H-pyrimidin-2-yl)cyclopropyl]carbamate
PubChem CID123994106
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Namebenzyl N-[1-(5-chloro-2-methyl-5H-pyrimidin-2-yl)cyclopropyl]carbamate
SMILESCC1(C2(NC(=O)OCc3ccccc3)CC2)N=CC(Cl)C=N1
InChIInChI=1S/C16H18ClN3O2/c1-15(18-9-13(17)10-19-15)16(7-8-16)20-14(21)22-11-12-5-3-2-4-6-12/h2-6,9-10,13H,7-8,11H2,1H3,(H,20,21)
InChIKeyNUETUDCGNFFPLP-UHFFFAOYSA-N
XLogP2.92
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 52.92
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

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[(3S)-3-methyl-3-(phenylmethoxycarbonylamino)cyclohexyl]carbamic acid
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2-[4-methyl-4-(phenylmethoxycarbonylamino)piperidin-1-yl]-2-oxoacetic acid
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benzyl N-[1-(2-aminophenyl)-4-methylpiperidin-4-yl]carbamate
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benzyl N-[(3R)-3-methyl-2,6-dioxopiperidin-3-yl]carbamate
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benzyl N-(3-amino-1-bicyclo[1.1.1]pentanyl)carbamate
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benzyl N-(4-carbamoyl-1-bicyclo[2.2.2]octanyl)carbamate
CID 23150697
1-benzyl-2-methyl-3-(phenylmethoxycarbonylamino)pyrrolidine-3-carboxylic acid
CID 130546064

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-(5-chloro-2-methyl-5H-pyrimidin-2-yl)cyclopropyl]carbamate?
The IUPAC name of benzyl N-[1-(5-chloro-2-methyl-5H-pyrimidin-2-yl)cyclopropyl]carbamate (CID 123994106) is benzyl N-[1-(5-chloro-2-methyl-5H-pyrimidin-2-yl)cyclopropyl]carbamate.
What is the SMILES notation for benzyl N-[1-(5-chloro-2-methyl-5H-pyrimidin-2-yl)cyclopropyl]carbamate?
The canonical SMILES for benzyl N-[1-(5-chloro-2-methyl-5H-pyrimidin-2-yl)cyclopropyl]carbamate is CC1(C2(NC(=O)OCc3ccccc3)CC2)N=CC(Cl)C=N1.
What is the InChIKey of benzyl N-[1-(5-chloro-2-methyl-5H-pyrimidin-2-yl)cyclopropyl]carbamate?
The InChIKey is NUETUDCGNFFPLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c1-15(18-9-13(17)10-19-15)16(7-8-16)20-14(21)22-11-12-5-3-2-4-6-12/h2-6,9-10,13H,7-8,11H2,1H3,(H,20,21).
What are the key properties of benzyl N-[1-(5-chloro-2-methyl-5H-pyrimidin-2-yl)cyclopropyl]carbamate?
benzyl N-[1-(5-chloro-2-methyl-5H-pyrimidin-2-yl)cyclopropyl]carbamate has a molecular weight of 319.79 g/mol, XLogP of 2.92, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-(5-chloro-2-methyl-5H-pyrimidin-2-yl)cyclopropyl]carbamate is sourced from PubChem (CID 123994106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).