tert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]carbamate

C16H18ClN3O2 — CID 24901808

IUPACtert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(-c2ccnc(Cl)n2)c1
InChIInChI=1S/C16H18ClN3O2/c1-16(2,3)22-15(21)19-10-11-5-4-6-12(9-11)13-7-8-18-14(17)20-13/h4-9H,10H2,1-3H3,(H,19,21)
InChIKeyJLLPAYINRTUHHY-UHFFFAOYSA-N
MW319.79 g/mol
LogP3.82
Rot. Bonds3

About tert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]carbamate

tert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]carbamate (PubChem CID 24901808) has the molecular formula C16H18ClN3O2 and a molecular weight of 319.79 g/mol. Its IUPAC name is tert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]carbamate
PubChem CID24901808
Molecular FormulaC16H18ClN3O2
Molecular Weight319.79 g/mol
Exact Mass319.11
IUPAC Nametert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]carbamate
SMILESCC(C)(C)OC(=O)NCc1cccc(-c2ccnc(Cl)n2)c1
InChIInChI=1S/C16H18ClN3O2/c1-16(2,3)22-15(21)19-10-11-5-4-6-12(9-11)13-7-8-18-14(17)20-13/h4-9H,10H2,1-3H3,(H,19,21)
InChIKeyJLLPAYINRTUHHY-UHFFFAOYSA-N
XLogP3.82
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.79
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-Methyl-3-[3-(2-methylpyrimidin-4-yl)phenyl]urea
CID 2819605
4-(3-Methylphenyl)-2-pyrimidinamine
CID 4141645
N-(2-Amino-4-methyl-pyrimidin-5-ylmethyl)-2-(6-methyl-2-oxo-3-phenethylamino-2H-pyrazin-1-yl)-acetamide
CID 44272522
N-[1-[4-[2-[2-[methyl(propyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
CID 66635477
N-[1-[4-[2-[2-(2-methylpropoxy)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
CID 66635501
N-[1-[4-[2-[2-[methyl(2-methylpropyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
CID 66635513
N-[1-[4-[2-[2-(diethylamino)pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
CID 66635517
N-[1-[4-[2-[2-[ethyl(methyl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
CID 68058576
N-[1-[4-[2-[2-[methyl(propan-2-yl)amino]pyrimidin-4-yl]ethynyl]phenyl]propan-2-yl]acetamide
CID 68058578
methyl N-[1-[4-[2-(2-propoxypyrimidin-5-yl)ethynyl]phenyl]propan-2-yl]carbamate
CID 90429586
1-methyl-6-(phenethylamino)-4-(pyrimidin-4-yl)pyridin-2(1H)-one
CID 53320116
1-[2-(3-Prop-1-en-2-ylphenyl)propan-2-yl]-3-pyrimidin-2-ylurea
CID 2312275

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]carbamate (CID 24901808) is tert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]carbamate is CC(C)(C)OC(=O)NCc1cccc(-c2ccnc(Cl)n2)c1.
What is the InChIKey of tert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]carbamate?
The InChIKey is JLLPAYINRTUHHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O2/c1-16(2,3)22-15(21)19-10-11-5-4-6-12(9-11)13-7-8-18-14(17)20-13/h4-9H,10H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]carbamate?
tert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]carbamate has a molecular weight of 319.79 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(2-chloropyrimidin-4-yl)phenyl]methyl]carbamate is sourced from PubChem (CID 24901808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).