methyl 2-[4-(2,2-dimethoxyethylamino)-2-[(4-nitrosophenyl)methyl]pyrimidin-5-yl]acetate

C18H22N4O5 — CID 89046730

IUPACmethyl 2-[4-(2,2-dimethoxyethylamino)-2-[(4-nitrosophenyl)methyl]pyrimidin-5-yl]acetate
SMILESCOC(=O)Cc1cnc(Cc2ccc(N=O)cc2)nc1NCC(OC)OC
InChIInChI=1S/C18H22N4O5/c1-25-16(23)9-13-10-19-15(8-12-4-6-14(22-24)7-5-12)21-18(13)20-11-17(26-2)27-3/h4-7,10,17H,8-9,11H2,1-3H3,(H,19,20,21)
InChIKeyRINCMWQIFQXCIP-UHFFFAOYSA-N
MW374.40 g/mol
LogP2.21
Rot. Bonds10

About methyl 2-[4-(2,2-dimethoxyethylamino)-2-[(4-nitrosophenyl)methyl]pyrimidin-5-yl]acetate

methyl 2-[4-(2,2-dimethoxyethylamino)-2-[(4-nitrosophenyl)methyl]pyrimidin-5-yl]acetate (PubChem CID 89046730) has the molecular formula C18H22N4O5 and a molecular weight of 374.40 g/mol. Its IUPAC name is methyl 2-[4-(2,2-dimethoxyethylamino)-2-[(4-nitrosophenyl)methyl]pyrimidin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-(2,2-dimethoxyethylamino)-2-[(4-nitrosophenyl)methyl]pyrimidin-5-yl]acetate
PubChem CID89046730
Molecular FormulaC18H22N4O5
Molecular Weight374.40 g/mol
Exact Mass374.16
IUPAC Namemethyl 2-[4-(2,2-dimethoxyethylamino)-2-[(4-nitrosophenyl)methyl]pyrimidin-5-yl]acetate
SMILESCOC(=O)Cc1cnc(Cc2ccc(N=O)cc2)nc1NCC(OC)OC
InChIInChI=1S/C18H22N4O5/c1-25-16(23)9-13-10-19-15(8-12-4-6-14(22-24)7-5-12)21-18(13)20-11-17(26-2)27-3/h4-7,10,17H,8-9,11H2,1-3H3,(H,19,20,21)
InChIKeyRINCMWQIFQXCIP-UHFFFAOYSA-N
XLogP2.21
TPSA112.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[4-chloro-2-[(4-nitrosophenyl)methyl]pyrimidin-5-yl]acetate
CID 89046714
methyl 2-[2-[2-[2-[(4-propan-2-ylphenyl)methyl]-5-(trifluoromethyl)pyrimidin-4-yl]ethynyl]phenyl]acetate
CID 161305680
(2S)-2-(methylamino)-3-(4-nitrosophenyl)propanoic acid
CID 87160130
methyl 2-quinazolin-6-ylacetate
CID 67429396
methyl 2-[4-chloro-2-(2-methylpropyl)pyrimidin-5-yl]acetate
CID 117225349
5-chloro-2-[(4-methoxyphenyl)methyl]pyrimidine-4-carboxylic acid
CID 82168616
[4-[(4-methoxycarbonylphenyl)diazenyl]phenyl]methylazanium chloride
CID 86695989
methyl 2-[3-[(4-chlorophenyl)methyl]-1,2,4-oxadiazol-5-yl]acetate
CID 79474499
methyl 2-[4-(5-fluoro-2-pyridinyl)phenyl]acetate
CID 86637794
6-chloro-N-(2,2-dimethoxyethyl)-2-[(4-nitrophenyl)methyl]pyrimidin-4-amine
CID 174505277
ethane;methyl 2-(6-chloro-3-pyridinyl)acetate
CID 142918982
methyl 2-(8-bromo-2-chloroquinazolin-7-yl)acetate
CID 175012235

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-(2,2-dimethoxyethylamino)-2-[(4-nitrosophenyl)methyl]pyrimidin-5-yl]acetate?
The IUPAC name of methyl 2-[4-(2,2-dimethoxyethylamino)-2-[(4-nitrosophenyl)methyl]pyrimidin-5-yl]acetate (CID 89046730) is methyl 2-[4-(2,2-dimethoxyethylamino)-2-[(4-nitrosophenyl)methyl]pyrimidin-5-yl]acetate.
What is the SMILES notation for methyl 2-[4-(2,2-dimethoxyethylamino)-2-[(4-nitrosophenyl)methyl]pyrimidin-5-yl]acetate?
The canonical SMILES for methyl 2-[4-(2,2-dimethoxyethylamino)-2-[(4-nitrosophenyl)methyl]pyrimidin-5-yl]acetate is COC(=O)Cc1cnc(Cc2ccc(N=O)cc2)nc1NCC(OC)OC.
What is the InChIKey of methyl 2-[4-(2,2-dimethoxyethylamino)-2-[(4-nitrosophenyl)methyl]pyrimidin-5-yl]acetate?
The InChIKey is RINCMWQIFQXCIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O5/c1-25-16(23)9-13-10-19-15(8-12-4-6-14(22-24)7-5-12)21-18(13)20-11-17(26-2)27-3/h4-7,10,17H,8-9,11H2,1-3H3,(H,19,20,21).
What are the key properties of methyl 2-[4-(2,2-dimethoxyethylamino)-2-[(4-nitrosophenyl)methyl]pyrimidin-5-yl]acetate?
methyl 2-[4-(2,2-dimethoxyethylamino)-2-[(4-nitrosophenyl)methyl]pyrimidin-5-yl]acetate has a molecular weight of 374.40 g/mol, XLogP of 2.21, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-(2,2-dimethoxyethylamino)-2-[(4-nitrosophenyl)methyl]pyrimidin-5-yl]acetate is sourced from PubChem (CID 89046730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).