1-[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-(2-ethoxyethyl)urea

C18H22N6O4 — CID 177378960

IUPAC1-[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-(2-ethoxyethyl)urea
SMILESCCOCCNC(=O)Nc1cc2nc(-c3cnc(OC)c(OC)c3)ccn2n1
InChIInChI=1S/C18H22N6O4/c1-4-28-8-6-19-18(25)22-15-10-16-21-13(5-7-24(16)23-15)12-9-14(26-2)17(27-3)20-11-12/h5,7,9-11H,4,6,8H2,1-3H3,(H2,19,22,23,25)
InChIKeyHTSSZLURDMBMPC-UHFFFAOYSA-N
MW386.41 g/mol
LogP1.97
Rot. Bonds8

About 1-[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-(2-ethoxyethyl)urea

1-[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-(2-ethoxyethyl)urea (PubChem CID 177378960) has the molecular formula C18H22N6O4 and a molecular weight of 386.41 g/mol. Its IUPAC name is 1-[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-(2-ethoxyethyl)urea.

Molecular Properties

Compound Name1-[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-(2-ethoxyethyl)urea
PubChem CID177378960
Molecular FormulaC18H22N6O4
Molecular Weight386.41 g/mol
Exact Mass386.17
IUPAC Name1-[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-(2-ethoxyethyl)urea
SMILESCCOCCNC(=O)Nc1cc2nc(-c3cnc(OC)c(OC)c3)ccn2n1
InChIInChI=1S/C18H22N6O4/c1-4-28-8-6-19-18(25)22-15-10-16-21-13(5-7-24(16)23-15)12-9-14(26-2)17(27-3)20-11-12/h5,7,9-11H,4,6,8H2,1-3H3,(H2,19,22,23,25)
InChIKeyHTSSZLURDMBMPC-UHFFFAOYSA-N
XLogP1.97
TPSA111.90 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.41
LogP ≤ 51.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(7R,11S)-8-ethyl-3-methoxy-7-methyl-11-(3,3,3-trifluoropropyl)-14,17-dioxa-5,8,10,19,20,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),20,22-heptaen-9-one
CID 163278998
(7R,11S)-11-(3,3-difluorobutyl)-8-ethyl-3-methoxy-7-methyl-14,17-dioxa-5,8,10,19,20,25-hexazatetracyclo[16.6.1.12,6.019,23]hexacosa-1(24),2(26),3,5,18(25),20,22-heptaen-9-one
CID 163279041
4-[5-(2-methoxyethoxy)pyrazolo[1,5-b]pyridazin-3-yl]-N-(3-methoxyphenyl)pyrimidin-2-amine
CID 6539449
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(5-methoxypyridin-3-yl)pyrimidin-4-yl]acetamide
CID 25138078
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-[5-(2-methoxyethoxy)pyridin-3-yl]pyrimidin-4-yl]acetamide
CID 25138080
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(5-methoxypyridin-3-yl)pyrimidin-4-yl]-2-(morpholin-4-yl)acetamide
CID 25138081
N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(5-methoxypyridin-3-yl)pyrimidin-4-yl]propanamide
CID 25138082
methyl N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(5-methoxypyridin-3-yl)pyrimidin-4-yl]carbamate
CID 25138083
ethyl N-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-6-(5-methoxypyridin-3-yl)pyrimidin-4-yl]carbamate
CID 25138084
Pyrazolo[1,5-a]-1,3,5-triazine, 13-11
CID 42618217
Pyrazolo[1,5-a]-1,3,5-triazine, 13-13
CID 42618219
5-[(3S)-5,5-dimethyloxolan-3-yl]-6-methoxy-3-(2-methoxy-4-pyridinyl)pyrazolo[1,5-a]pyrimidine
CID 156022737

Frequently Asked Questions

What is the IUPAC name of 1-[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-(2-ethoxyethyl)urea?
The IUPAC name of 1-[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-(2-ethoxyethyl)urea (CID 177378960) is 1-[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-(2-ethoxyethyl)urea.
What is the SMILES notation for 1-[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-(2-ethoxyethyl)urea?
The canonical SMILES for 1-[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-(2-ethoxyethyl)urea is CCOCCNC(=O)Nc1cc2nc(-c3cnc(OC)c(OC)c3)ccn2n1.
What is the InChIKey of 1-[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-(2-ethoxyethyl)urea?
The InChIKey is HTSSZLURDMBMPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N6O4/c1-4-28-8-6-19-18(25)22-15-10-16-21-13(5-7-24(16)23-15)12-9-14(26-2)17(27-3)20-11-12/h5,7,9-11H,4,6,8H2,1-3H3,(H2,19,22,23,25).
What are the key properties of 1-[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-(2-ethoxyethyl)urea?
1-[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-(2-ethoxyethyl)urea has a molecular weight of 386.41 g/mol, XLogP of 1.97, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5,6-dimethoxy-3-pyridinyl)pyrazolo[1,5-a]pyrimidin-2-yl]-3-(2-ethoxyethyl)urea is sourced from PubChem (CID 177378960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).