tert-butyl formate;2-(chloromethyl)-4-(methoxymethoxy)-5-phenylmethoxypyrimidine

C19H25ClN2O5 — CID 174613485

IUPACtert-butyl formate;2-(chloromethyl)-4-(methoxymethoxy)-5-phenylmethoxypyrimidine
SMILESCC(C)(C)OC=O.COCOc1nc(CCl)ncc1OCc1ccccc1
InChIInChI=1S/C14H15ClN2O3.C5H10O2/c1-18-10-20-14-12(8-16-13(7-15)17-14)19-9-11-5-3-2-4-6-11;1-5(2,3)7-4-6/h2-6,8H,7,9-10H2,1H3;4H,1-3H3
InChIKeyVUUPEBGZHHIQDR-UHFFFAOYSA-N
MW396.87 g/mol
LogP3.73
Rot. Bonds8

About tert-butyl formate;2-(chloromethyl)-4-(methoxymethoxy)-5-phenylmethoxypyrimidine

tert-butyl formate;2-(chloromethyl)-4-(methoxymethoxy)-5-phenylmethoxypyrimidine (PubChem CID 174613485) has the molecular formula C19H25ClN2O5 and a molecular weight of 396.87 g/mol. Its IUPAC name is tert-butyl formate;2-(chloromethyl)-4-(methoxymethoxy)-5-phenylmethoxypyrimidine.

Molecular Properties

Compound Nametert-butyl formate;2-(chloromethyl)-4-(methoxymethoxy)-5-phenylmethoxypyrimidine
PubChem CID174613485
Molecular FormulaC19H25ClN2O5
Molecular Weight396.87 g/mol
Exact Mass396.15
IUPAC Nametert-butyl formate;2-(chloromethyl)-4-(methoxymethoxy)-5-phenylmethoxypyrimidine
SMILESCC(C)(C)OC=O.COCOc1nc(CCl)ncc1OCc1ccccc1
InChIInChI=1S/C14H15ClN2O3.C5H10O2/c1-18-10-20-14-12(8-16-13(7-15)17-14)19-9-11-5-3-2-4-6-11;1-5(2,3)7-4-6/h2-6,8H,7,9-10H2,1H3;4H,1-3H3
InChIKeyVUUPEBGZHHIQDR-UHFFFAOYSA-N
XLogP3.73
TPSA79.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.87
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

tert-butyl formate;2-[[1-[4-(1,3-dioxolan-2-yl)phenyl]piperidin-4-yl]methyl]-4-methyl-5-phenylmethoxypyrimidine
CID 174613554
1-tert-butyl-2-phenylmethoxybenzene;formaldehyde
CID 174659745
tert-butyl formate;2-[[5-(4-tert-butylphenyl)-2-pyridinyl]methyl]-5-phenylmethoxy-1H-pyrimidin-6-one
CID 174613538
tert-butyl formate;2-[[6-(4-tert-butylphenyl)-3-pyridinyl]methyl]-5-phenylmethoxy-1H-pyrimidin-6-one
CID 174627825
3-tert-butyl-2-phenylmethoxypyridine
CID 157173376
tert-butyl formate;5-[4-[(4-methyl-5-phenylmethoxypyrimidin-2-yl)methyl]piperidin-1-yl]-2,3-dihydro-1H-indole
CID 174627843
1-[(Z)-2-[2,4-bis(phenylmethoxy)phenyl]ethenyl]-2-(methoxymethoxy)-4-phenylmethoxybenzene
CID 52916293
2-[2,6-bis(methoxymethoxy)phenyl]-3-hydroxy-6-phenylmethoxybenzaldehyde
CID 135029831
3,5-bis(methoxymethoxy)-4-phenylmethoxybenzoic acid
CID 24899884
4-tert-butyl-5-methoxy-2-(2-phenylmethoxy-3-pyridinyl)benzaldehyde
CID 59309481
3-acetyl-4,6-bis(methoxymethoxy)-2-phenylmethoxybenzaldehyde
CID 146193205
tert-butyl formate;1-(5-phenylmethoxy-1H-indazol-3-yl)ethanone
CID 159625660

Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;2-(chloromethyl)-4-(methoxymethoxy)-5-phenylmethoxypyrimidine?
The IUPAC name of tert-butyl formate;2-(chloromethyl)-4-(methoxymethoxy)-5-phenylmethoxypyrimidine (CID 174613485) is tert-butyl formate;2-(chloromethyl)-4-(methoxymethoxy)-5-phenylmethoxypyrimidine.
What is the SMILES notation for tert-butyl formate;2-(chloromethyl)-4-(methoxymethoxy)-5-phenylmethoxypyrimidine?
The canonical SMILES for tert-butyl formate;2-(chloromethyl)-4-(methoxymethoxy)-5-phenylmethoxypyrimidine is CC(C)(C)OC=O.COCOc1nc(CCl)ncc1OCc1ccccc1.
What is the InChIKey of tert-butyl formate;2-(chloromethyl)-4-(methoxymethoxy)-5-phenylmethoxypyrimidine?
The InChIKey is VUUPEBGZHHIQDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2O3.C5H10O2/c1-18-10-20-14-12(8-16-13(7-15)17-14)19-9-11-5-3-2-4-6-11;1-5(2,3)7-4-6/h2-6,8H,7,9-10H2,1H3;4H,1-3H3.
What are the key properties of tert-butyl formate;2-(chloromethyl)-4-(methoxymethoxy)-5-phenylmethoxypyrimidine?
tert-butyl formate;2-(chloromethyl)-4-(methoxymethoxy)-5-phenylmethoxypyrimidine has a molecular weight of 396.87 g/mol, XLogP of 3.73, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;2-(chloromethyl)-4-(methoxymethoxy)-5-phenylmethoxypyrimidine is sourced from PubChem (CID 174613485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).