5-amino-2-pyridazin-3-yl-1H-pyrimidin-6-one;benzyl N-(4-phenylmethoxy-2-pyridazin-3-ylpyrimidin-5-yl)carbamate

C31H26N10O4 — CID 160890911

IUPAC5-amino-2-pyridazin-3-yl-1H-pyrimidin-6-one;benzyl N-(4-phenylmethoxy-2-pyridazin-3-ylpyrimidin-5-yl)carbamate
SMILESNc1cnc(-c2cccnn2)[nH]c1=O.O=C(Nc1cnc(-c2cccnn2)nc1OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C23H19N5O3.C8H7N5O/c29-23(31-16-18-10-5-2-6-11-18)26-20-14-24-21(19-12-7-13-25-28-19)27-22(20)30-15-17-8-3-1-4-9-17;9-5-4-10-7(12-8(5)14)6-2-1-3-11-13-6/h1-14H,15-16H2,(H,26,29);1-4H,9H2,(H,10,12,14)
InChIKeySOGIFTAZIOAXPH-UHFFFAOYSA-N
MW602.62 g/mol
LogP4.07
Rot. Bonds8

About 5-amino-2-pyridazin-3-yl-1H-pyrimidin-6-one;benzyl N-(4-phenylmethoxy-2-pyridazin-3-ylpyrimidin-5-yl)carbamate

5-amino-2-pyridazin-3-yl-1H-pyrimidin-6-one;benzyl N-(4-phenylmethoxy-2-pyridazin-3-ylpyrimidin-5-yl)carbamate (PubChem CID 160890911) has the molecular formula C31H26N10O4 and a molecular weight of 602.62 g/mol. Its IUPAC name is 5-amino-2-pyridazin-3-yl-1H-pyrimidin-6-one;benzyl N-(4-phenylmethoxy-2-pyridazin-3-ylpyrimidin-5-yl)carbamate.

Molecular Properties

Compound Name5-amino-2-pyridazin-3-yl-1H-pyrimidin-6-one;benzyl N-(4-phenylmethoxy-2-pyridazin-3-ylpyrimidin-5-yl)carbamate
PubChem CID160890911
Molecular FormulaC31H26N10O4
Molecular Weight602.62 g/mol
Exact Mass602.21
IUPAC Name5-amino-2-pyridazin-3-yl-1H-pyrimidin-6-one;benzyl N-(4-phenylmethoxy-2-pyridazin-3-ylpyrimidin-5-yl)carbamate
SMILESNc1cnc(-c2cccnn2)[nH]c1=O.O=C(Nc1cnc(-c2cccnn2)nc1OCc1ccccc1)OCc1ccccc1
InChIInChI=1S/C23H19N5O3.C8H7N5O/c29-23(31-16-18-10-5-2-6-11-18)26-20-14-24-21(19-12-7-13-25-28-19)27-22(20)30-15-17-8-3-1-4-9-17;9-5-4-10-7(12-8(5)14)6-2-1-3-11-13-6/h1-14H,15-16H2,(H,26,29);1-4H,9H2,(H,10,12,14)
InChIKeySOGIFTAZIOAXPH-UHFFFAOYSA-N
XLogP4.07
TPSA196.67 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.62
LogP ≤ 54.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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Related Compounds

benzyl N-(2-methyl-6-oxo-1H-pyrimidin-5-yl)carbamate
CID 11161253
5-amino-2-phenylmethoxy-1H-pyrimidin-6-one
CID 141435481
benzyl N-[4-(5-amino-2-pyridin-3-ylpyrimidin-4-yl)oxyphenyl]carbamate
CID 58247431
benzyl N-(2-methyl-3-pyridinyl)carbamate
CID 10514300
benzyl N-[2-(2-aminophenyl)phenyl]carbamate
CID 68787776
ethoxy-[(R)-[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]-phenylmethyl]phosphinic acid
CID 71547334
benzyl N-(2-bromophenyl)carbamate
CID 4935706
benzyl N-(3-methyl-4-pyridinyl)carbamate
CID 130580947
benzyl N-(5-bromo-2-chloro-3-pyridinyl)carbamate
CID 130581136
[3-[[(6-oxo-2-pyridazin-3-yl-1H-pyrimidine-5-carbonyl)amino]methyl]phenyl]phosphonic acid
CID 71548554
benzyl N-(4-amino-5-fluoro-2-pyridinyl)carbamate
CID 130287830
benzyl N-[6-oxo-1-(2-oxoethyl)-2-phenylpyrimidin-5-yl]carbamate
CID 10361338

Frequently Asked Questions

What is the IUPAC name of 5-amino-2-pyridazin-3-yl-1H-pyrimidin-6-one;benzyl N-(4-phenylmethoxy-2-pyridazin-3-ylpyrimidin-5-yl)carbamate?
The IUPAC name of 5-amino-2-pyridazin-3-yl-1H-pyrimidin-6-one;benzyl N-(4-phenylmethoxy-2-pyridazin-3-ylpyrimidin-5-yl)carbamate (CID 160890911) is 5-amino-2-pyridazin-3-yl-1H-pyrimidin-6-one;benzyl N-(4-phenylmethoxy-2-pyridazin-3-ylpyrimidin-5-yl)carbamate.
What is the SMILES notation for 5-amino-2-pyridazin-3-yl-1H-pyrimidin-6-one;benzyl N-(4-phenylmethoxy-2-pyridazin-3-ylpyrimidin-5-yl)carbamate?
The canonical SMILES for 5-amino-2-pyridazin-3-yl-1H-pyrimidin-6-one;benzyl N-(4-phenylmethoxy-2-pyridazin-3-ylpyrimidin-5-yl)carbamate is Nc1cnc(-c2cccnn2)[nH]c1=O.O=C(Nc1cnc(-c2cccnn2)nc1OCc1ccccc1)OCc1ccccc1.
What is the InChIKey of 5-amino-2-pyridazin-3-yl-1H-pyrimidin-6-one;benzyl N-(4-phenylmethoxy-2-pyridazin-3-ylpyrimidin-5-yl)carbamate?
The InChIKey is SOGIFTAZIOAXPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O3.C8H7N5O/c29-23(31-16-18-10-5-2-6-11-18)26-20-14-24-21(19-12-7-13-25-28-19)27-22(20)30-15-17-8-3-1-4-9-17;9-5-4-10-7(12-8(5)14)6-2-1-3-11-13-6/h1-14H,15-16H2,(H,26,29);1-4H,9H2,(H,10,12,14).
What are the key properties of 5-amino-2-pyridazin-3-yl-1H-pyrimidin-6-one;benzyl N-(4-phenylmethoxy-2-pyridazin-3-ylpyrimidin-5-yl)carbamate?
5-amino-2-pyridazin-3-yl-1H-pyrimidin-6-one;benzyl N-(4-phenylmethoxy-2-pyridazin-3-ylpyrimidin-5-yl)carbamate has a molecular weight of 602.62 g/mol, XLogP of 4.07, 8 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-pyridazin-3-yl-1H-pyrimidin-6-one;benzyl N-(4-phenylmethoxy-2-pyridazin-3-ylpyrimidin-5-yl)carbamate is sourced from PubChem (CID 160890911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).