1-tert-butyl-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea

C20H23N5O2 — CID 121049375

IUPAC1-tert-butyl-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea
SMILESCC(C)(C)NC(=O)NCc1nn(Cc2ccccn2)c(=O)c2ccccc12
InChIInChI=1S/C20H23N5O2/c1-20(2,3)23-19(27)22-12-17-15-9-4-5-10-16(15)18(26)25(24-17)13-14-8-6-7-11-21-14/h4-11H,12-13H2,1-3H3,(H2,22,23,27)
InChIKeyGVYXMQHRAAISDR-UHFFFAOYSA-N
MW365.44 g/mol
LogP2.44
Rot. Bonds4

About 1-tert-butyl-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea

1-tert-butyl-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea (PubChem CID 121049375) has the molecular formula C20H23N5O2 and a molecular weight of 365.44 g/mol. Its IUPAC name is 1-tert-butyl-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea
PubChem CID121049375
Molecular FormulaC20H23N5O2
Molecular Weight365.44 g/mol
Exact Mass365.19
IUPAC Name1-tert-butyl-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea
SMILESCC(C)(C)NC(=O)NCc1nn(Cc2ccccn2)c(=O)c2ccccc12
InChIInChI=1S/C20H23N5O2/c1-20(2,3)23-19(27)22-12-17-15-9-4-5-10-16(15)18(26)25(24-17)13-14-8-6-7-11-21-14/h4-11H,12-13H2,1-3H3,(H2,22,23,27)
InChIKeyGVYXMQHRAAISDR-UHFFFAOYSA-N
XLogP2.44
TPSA88.91 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.44
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-tert-butyl-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea with MolForge

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Related Compounds

1-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-3-propan-2-ylurea
CID 121049412
ethyl N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]carbamate
CID 121049296
2-(2-chlorophenyl)-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]acetamide
CID 121049320
2-(4-chlorophenoxy)-2-methyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]propanamide
CID 121049255
1-(4-butoxyphenyl)-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea
CID 121049418
2-benzylsulfanyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]acetamide
CID 121049267
2-benzoyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049142
5-chloro-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]thiophene-2-carboxamide
CID 121049360
2-methyl-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 121049318
3,4-diethoxy-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]benzamide
CID 121049211
N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]-1,3-benzothiazole-2-carboxamide
CID 121049327
(E)-3-(2-chlorophenyl)-N-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]prop-2-enamide
CID 121049128

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea?
The IUPAC name of 1-tert-butyl-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea (CID 121049375) is 1-tert-butyl-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea?
The canonical SMILES for 1-tert-butyl-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea is CC(C)(C)NC(=O)NCc1nn(Cc2ccccn2)c(=O)c2ccccc12.
What is the InChIKey of 1-tert-butyl-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea?
The InChIKey is GVYXMQHRAAISDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O2/c1-20(2,3)23-19(27)22-12-17-15-9-4-5-10-16(15)18(26)25(24-17)13-14-8-6-7-11-21-14/h4-11H,12-13H2,1-3H3,(H2,22,23,27).
What are the key properties of 1-tert-butyl-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea?
1-tert-butyl-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea has a molecular weight of 365.44 g/mol, XLogP of 2.44, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[[4-oxo-3-(pyridin-2-ylmethyl)phthalazin-1-yl]methyl]urea is sourced from PubChem (CID 121049375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).