tert-butyl N-[1-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate

C19H23N5O5 — CID 156813056

IUPACtert-butyl N-[1-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
SMILESCOc1cc(CO)ccc1Cn1ncc2nc(NC(=O)OC(C)(C)C)[nH]c(=O)c21
InChIInChI=1S/C19H23N5O5/c1-19(2,3)29-18(27)23-17-21-13-8-20-24(15(13)16(26)22-17)9-12-6-5-11(10-25)7-14(12)28-4/h5-8,25H,9-10H2,1-4H3,(H2,21,22,23,26,27)
InChIKeyCKLDHMHADCWBJS-UHFFFAOYSA-N
MW401.42 g/mol
LogP2.02
Rot. Bonds5

About tert-butyl N-[1-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate

tert-butyl N-[1-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate (PubChem CID 156813056) has the molecular formula C19H23N5O5 and a molecular weight of 401.42 g/mol. Its IUPAC name is tert-butyl N-[1-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
PubChem CID156813056
Molecular FormulaC19H23N5O5
Molecular Weight401.42 g/mol
Exact Mass401.17
IUPAC Nametert-butyl N-[1-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate
SMILESCOc1cc(CO)ccc1Cn1ncc2nc(NC(=O)OC(C)(C)C)[nH]c(=O)c21
InChIInChI=1S/C19H23N5O5/c1-19(2,3)29-18(27)23-17-21-13-8-20-24(15(13)16(26)22-17)9-12-6-5-11(10-25)7-14(12)28-4/h5-8,25H,9-10H2,1-4H3,(H2,21,22,23,26,27)
InChIKeyCKLDHMHADCWBJS-UHFFFAOYSA-N
XLogP2.02
TPSA131.36 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.42
LogP ≤ 52.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate (CID 156813056) is tert-butyl N-[1-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate is COc1cc(CO)ccc1Cn1ncc2nc(NC(=O)OC(C)(C)C)[nH]c(=O)c21.
What is the InChIKey of tert-butyl N-[1-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate?
The InChIKey is CKLDHMHADCWBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O5/c1-19(2,3)29-18(27)23-17-21-13-8-20-24(15(13)16(26)22-17)9-12-6-5-11(10-25)7-14(12)28-4/h5-8,25H,9-10H2,1-4H3,(H2,21,22,23,26,27).
What are the key properties of tert-butyl N-[1-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate?
tert-butyl N-[1-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate has a molecular weight of 401.42 g/mol, XLogP of 2.02, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[4-(hydroxymethyl)-2-methoxyphenyl]methyl]-7-oxo-6H-pyrazolo[4,5-d]pyrimidin-5-yl]carbamate is sourced from PubChem (CID 156813056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).