5-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]-N-nitrosopyrimidine-2-carboxamide

C22H19N7O4 — CID 122550144

IUPAC5-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]-N-nitrosopyrimidine-2-carboxamide
SMILESCOc1ccc(N(C)c2nc(C)nc3ccccc23)cc1Oc1cnc(C(=O)NN=O)nc1
InChIInChI=1S/C22H19N7O4/c1-13-25-17-7-5-4-6-16(17)21(26-13)29(2)14-8-9-18(32-3)19(10-14)33-15-11-23-20(24-12-15)22(30)27-28-31/h4-12H,1-3H3,(H,27,30,31)
InChIKeyOCYQTHGUPYUJGI-UHFFFAOYSA-N
MW445.44 g/mol
LogP3.71
Rot. Bonds7

About 5-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]-N-nitrosopyrimidine-2-carboxamide

5-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]-N-nitrosopyrimidine-2-carboxamide (PubChem CID 122550144) has the molecular formula C22H19N7O4 and a molecular weight of 445.44 g/mol. Its IUPAC name is 5-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]-N-nitrosopyrimidine-2-carboxamide.

Molecular Properties

Compound Name5-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]-N-nitrosopyrimidine-2-carboxamide
PubChem CID122550144
Molecular FormulaC22H19N7O4
Molecular Weight445.44 g/mol
Exact Mass445.15
IUPAC Name5-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]-N-nitrosopyrimidine-2-carboxamide
SMILESCOc1ccc(N(C)c2nc(C)nc3ccccc23)cc1Oc1cnc(C(=O)NN=O)nc1
InChIInChI=1S/C22H19N7O4/c1-13-25-17-7-5-4-6-16(17)21(26-13)29(2)14-8-9-18(32-3)19(10-14)33-15-11-23-20(24-12-15)22(30)27-28-31/h4-12H,1-3H3,(H,27,30,31)
InChIKeyOCYQTHGUPYUJGI-UHFFFAOYSA-N
XLogP3.71
TPSA131.79 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.44
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]pyrimidine-5-carboxylate
CID 122550270
2-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]-3-methylbutanamide
CID 164621719
N-hydroxy-2-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]butanamide
CID 140857190
N-hydroxy-5-[4-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]pyridine-2-carboxamide
CID 122550155
2-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]pentanamide
CID 164613666
N-[3-[(4-but-1-en-2-ylphenyl)methoxy]-4-methoxyphenyl]-N,2-dimethylquinazolin-4-amine
CID 134186549
N-hydroxy-2-[4-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]acetamide
CID 122550234
methyl N-[2-[[4-(3,4-dimethoxy-N-methylanilino)quinazolin-2-yl]amino]ethyl]carbamate
CID 59237301
N-methyl-N-[4-[methyl-(2-methylquinazolin-4-yl)amino]phenyl]acetamide
CID 11638343
N,2-dimethyl-N-(1-methylbenzotriazol-5-yl)quinazolin-4-amine
CID 59648370
methyl N-[[4-[methyl-(2-methylquinazolin-4-yl)amino]phenyl]carbamoylamino]carbamate
CID 59242074
methyl 3-[4-(4-methoxy-N-methylanilino)quinazolin-2-yl]oxypropanoate
CID 71063625

Frequently Asked Questions

What is the IUPAC name of 5-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]-N-nitrosopyrimidine-2-carboxamide?
The IUPAC name of 5-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]-N-nitrosopyrimidine-2-carboxamide (CID 122550144) is 5-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]-N-nitrosopyrimidine-2-carboxamide.
What is the SMILES notation for 5-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]-N-nitrosopyrimidine-2-carboxamide?
The canonical SMILES for 5-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]-N-nitrosopyrimidine-2-carboxamide is COc1ccc(N(C)c2nc(C)nc3ccccc23)cc1Oc1cnc(C(=O)NN=O)nc1.
What is the InChIKey of 5-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]-N-nitrosopyrimidine-2-carboxamide?
The InChIKey is OCYQTHGUPYUJGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N7O4/c1-13-25-17-7-5-4-6-16(17)21(26-13)29(2)14-8-9-18(32-3)19(10-14)33-15-11-23-20(24-12-15)22(30)27-28-31/h4-12H,1-3H3,(H,27,30,31).
What are the key properties of 5-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]-N-nitrosopyrimidine-2-carboxamide?
5-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]-N-nitrosopyrimidine-2-carboxamide has a molecular weight of 445.44 g/mol, XLogP of 3.71, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-methoxy-5-[methyl-(2-methylquinazolin-4-yl)amino]phenoxy]-N-nitrosopyrimidine-2-carboxamide is sourced from PubChem (CID 122550144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).