[2-(2-methoxyethylamino)-5-(pyrimidin-5-ylamino)pyrimidin-4-yl] N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamate

C18H22N10O4 — CID 130443063

IUPAC[2-(2-methoxyethylamino)-5-(pyrimidin-5-ylamino)pyrimidin-4-yl] N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamate
SMILESCNC(=O)c1nn(C)cc1NC(=O)Oc1nc(NCCOC)ncc1Nc1cncnc1
InChIInChI=1S/C18H22N10O4/c1-19-15(29)14-13(9-28(2)27-14)25-18(30)32-16-12(24-11-6-20-10-21-7-11)8-23-17(26-16)22-4-5-31-3/h6-10,24H,4-5H2,1-3H3,(H,19,29)(H,25,30)(H,22,23,26)
InChIKeyBTYUGXDEYHTRAZ-UHFFFAOYSA-N
MW442.44 g/mol
LogP0.77
Rot. Bonds9

About [2-(2-methoxyethylamino)-5-(pyrimidin-5-ylamino)pyrimidin-4-yl] N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamate

[2-(2-methoxyethylamino)-5-(pyrimidin-5-ylamino)pyrimidin-4-yl] N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamate (PubChem CID 130443063) has the molecular formula C18H22N10O4 and a molecular weight of 442.44 g/mol. Its IUPAC name is [2-(2-methoxyethylamino)-5-(pyrimidin-5-ylamino)pyrimidin-4-yl] N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamate.

Molecular Properties

Compound Name[2-(2-methoxyethylamino)-5-(pyrimidin-5-ylamino)pyrimidin-4-yl] N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamate
PubChem CID130443063
Molecular FormulaC18H22N10O4
Molecular Weight442.44 g/mol
Exact Mass442.18
IUPAC Name[2-(2-methoxyethylamino)-5-(pyrimidin-5-ylamino)pyrimidin-4-yl] N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamate
SMILESCNC(=O)c1nn(C)cc1NC(=O)Oc1nc(NCCOC)ncc1Nc1cncnc1
InChIInChI=1S/C18H22N10O4/c1-19-15(29)14-13(9-28(2)27-14)25-18(30)32-16-12(24-11-6-20-10-21-7-11)8-23-17(26-16)22-4-5-31-3/h6-10,24H,4-5H2,1-3H3,(H,19,29)(H,25,30)(H,22,23,26)
InChIKeyBTYUGXDEYHTRAZ-UHFFFAOYSA-N
XLogP0.77
TPSA170.10 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.44
LogP ≤ 50.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

[6-cyclopropyl-3-(pyrimidin-5-ylamino)-2-pyridinyl] N-[1-(2-methoxyethyl)-3-(methylcarbamoyl)pyrazol-4-yl]carbamate
CID 130443173
[2-cyclopropyl-5-(pyrimidin-5-ylamino)pyrimidin-4-yl] N-[1-methyl-5-(methylcarbamoyl)pyrazol-4-yl]carbamate
CID 130443150
4-[(2-chloroacetyl)amino]-N,1-dimethylpyrazole-3-carboxamide
CID 19410660
methyl 4-[[6-cyclopropyl-3-(pyrimidin-5-ylamino)pyridine-2-carbonyl]amino]-1-methylpyrazole-3-carboxylate
CID 70099200
6-acetyl-3-(pyrimidin-5-ylamino)pyrazine-2-carboxylic acid;6-(1-hydroxyethyl)-N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]-3-(pyrimidin-5-ylamino)pyrazine-2-carboxamide
CID 158642151
4-[[1-(methoxymethyl)pyrazole-3-carbonyl]amino]-N,1-dimethylpyrazole-3-carboxamide
CID 19270975
3-ethyl-N-[2-(2-methoxyethoxy)ethyl]-1-methylpyrazol-4-amine
CID 107462838
4-[[2-(4-chlorophenoxy)acetyl]amino]-N,1-dimethylpyrazole-3-carboxamide
CID 19408899
4-[(4-ethylbenzoyl)amino]-N,1-dimethylpyrazole-3-carboxamide
CID 19410625
5-bromo-4-methoxy-N-(2-methoxyethyl)pyrimidin-2-amine
CID 103726573
N,1-dimethyl-4-[3-(4-methylpyrazol-1-yl)propanoylamino]pyrazole-3-carboxamide
CID 19559794
4-[[3-[(2,5-dimethylphenoxy)methyl]benzoyl]amino]-N,1-dimethylpyrazole-3-carboxamide
CID 19410615

Frequently Asked Questions

What is the IUPAC name of [2-(2-methoxyethylamino)-5-(pyrimidin-5-ylamino)pyrimidin-4-yl] N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamate?
The IUPAC name of [2-(2-methoxyethylamino)-5-(pyrimidin-5-ylamino)pyrimidin-4-yl] N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamate (CID 130443063) is [2-(2-methoxyethylamino)-5-(pyrimidin-5-ylamino)pyrimidin-4-yl] N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamate.
What is the SMILES notation for [2-(2-methoxyethylamino)-5-(pyrimidin-5-ylamino)pyrimidin-4-yl] N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamate?
The canonical SMILES for [2-(2-methoxyethylamino)-5-(pyrimidin-5-ylamino)pyrimidin-4-yl] N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamate is CNC(=O)c1nn(C)cc1NC(=O)Oc1nc(NCCOC)ncc1Nc1cncnc1.
What is the InChIKey of [2-(2-methoxyethylamino)-5-(pyrimidin-5-ylamino)pyrimidin-4-yl] N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamate?
The InChIKey is BTYUGXDEYHTRAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N10O4/c1-19-15(29)14-13(9-28(2)27-14)25-18(30)32-16-12(24-11-6-20-10-21-7-11)8-23-17(26-16)22-4-5-31-3/h6-10,24H,4-5H2,1-3H3,(H,19,29)(H,25,30)(H,22,23,26).
What are the key properties of [2-(2-methoxyethylamino)-5-(pyrimidin-5-ylamino)pyrimidin-4-yl] N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamate?
[2-(2-methoxyethylamino)-5-(pyrimidin-5-ylamino)pyrimidin-4-yl] N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamate has a molecular weight of 442.44 g/mol, XLogP of 0.77, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-methoxyethylamino)-5-(pyrimidin-5-ylamino)pyrimidin-4-yl] N-[1-methyl-3-(methylcarbamoyl)pyrazol-4-yl]carbamate is sourced from PubChem (CID 130443063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).