benzyl-[4-(tert-butyliminomethyl)pyrimidin-2-yl]carbamic acid

C17H20N4O2 — CID 146441288

IUPACbenzyl-[4-(tert-butyliminomethyl)pyrimidin-2-yl]carbamic acid
SMILESCC(C)(C)/N=C/c1ccnc(N(Cc2ccccc2)C(=O)O)n1
InChIInChI=1S/C17H20N4O2/c1-17(2,3)19-11-14-9-10-18-15(20-14)21(16(22)23)12-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3,(H,22,23)/b19-11+
InChIKeyQHDZLODTNGXNAR-YBFXNURJSA-N
MW312.37 g/mol
LogP3.38
Rot. Bonds4

About benzyl-[4-(tert-butyliminomethyl)pyrimidin-2-yl]carbamic acid

benzyl-[4-(tert-butyliminomethyl)pyrimidin-2-yl]carbamic acid (PubChem CID 146441288) has the molecular formula C17H20N4O2 and a molecular weight of 312.37 g/mol. Its IUPAC name is benzyl-[4-(tert-butyliminomethyl)pyrimidin-2-yl]carbamic acid.

Molecular Properties

Compound Namebenzyl-[4-(tert-butyliminomethyl)pyrimidin-2-yl]carbamic acid
PubChem CID146441288
Molecular FormulaC17H20N4O2
Molecular Weight312.37 g/mol
Exact Mass312.16
IUPAC Namebenzyl-[4-(tert-butyliminomethyl)pyrimidin-2-yl]carbamic acid
SMILESCC(C)(C)/N=C/c1ccnc(N(Cc2ccccc2)C(=O)O)n1
InChIInChI=1S/C17H20N4O2/c1-17(2,3)19-11-14-9-10-18-15(20-14)21(16(22)23)12-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3,(H,22,23)/b19-11+
InChIKeyQHDZLODTNGXNAR-YBFXNURJSA-N
XLogP3.38
TPSA78.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.37
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-1-pyridin-2-ylmethanimine
CID 11389570
tert-butyl-[(2-methanehydrazonoyl-4-pyridinyl)methyl]carbamic acid
CID 174049994
tert-butyl N-benzyl-N-(3-formyl-2-pyridinyl)carbamate
CID 89294160
2-[benzyl(methyl)amino]-N-ethyl-N-phenylpyrimidine-4-carboxamide
CID 109305037
N,N-dibenzyl-4-methylpyrimidin-2-amine
CID 66545602
2-[benzyl(methyl)amino]-N-(4-tert-butylphenyl)pyrimidine-4-carboxamide
CID 109305045
2-[benzyl(methyl)amino]-N,N-diethylpyrimidine-4-carboxamide
CID 109305008
benzyl-(5-methyl-2-pyridinyl)carbamothioic S-acid
CID 88786150
[2-[benzyl(ethyl)amino]pyrimidin-4-yl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 109306718
2-[benzyl(methyl)amino]-N-(3,5-dichlorophenyl)pyrimidine-4-carboxamide
CID 109305096
1-benzyl-3-[(E)-3,3-dimethylbut-1-enyl]-1-phenylurea
CID 108911461
N-benzyl-2-methoxy-N-pyridin-2-ylacetamide
CID 798237

Frequently Asked Questions

What is the IUPAC name of benzyl-[4-(tert-butyliminomethyl)pyrimidin-2-yl]carbamic acid?
The IUPAC name of benzyl-[4-(tert-butyliminomethyl)pyrimidin-2-yl]carbamic acid (CID 146441288) is benzyl-[4-(tert-butyliminomethyl)pyrimidin-2-yl]carbamic acid.
What is the SMILES notation for benzyl-[4-(tert-butyliminomethyl)pyrimidin-2-yl]carbamic acid?
The canonical SMILES for benzyl-[4-(tert-butyliminomethyl)pyrimidin-2-yl]carbamic acid is CC(C)(C)/N=C/c1ccnc(N(Cc2ccccc2)C(=O)O)n1.
What is the InChIKey of benzyl-[4-(tert-butyliminomethyl)pyrimidin-2-yl]carbamic acid?
The InChIKey is QHDZLODTNGXNAR-YBFXNURJSA-N. The full InChI is InChI=1S/C17H20N4O2/c1-17(2,3)19-11-14-9-10-18-15(20-14)21(16(22)23)12-13-7-5-4-6-8-13/h4-11H,12H2,1-3H3,(H,22,23)/b19-11+.
What are the key properties of benzyl-[4-(tert-butyliminomethyl)pyrimidin-2-yl]carbamic acid?
benzyl-[4-(tert-butyliminomethyl)pyrimidin-2-yl]carbamic acid has a molecular weight of 312.37 g/mol, XLogP of 3.38, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl-[4-(tert-butyliminomethyl)pyrimidin-2-yl]carbamic acid is sourced from PubChem (CID 146441288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).