methyl 2-cyano-6-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]pyrimidine-4-carboxylate

C16H23N5O4 — CID 46914474

IUPACmethyl 2-cyano-6-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(N(CC(C)C)NC(=O)OC(C)(C)C)nc(C#N)n1
InChIInChI=1S/C16H23N5O4/c1-10(2)9-21(20-15(23)25-16(3,4)5)13-7-11(14(22)24-6)18-12(8-17)19-13/h7,10H,9H2,1-6H3,(H,20,23)
InChIKeyNQQJPRLJCSYFCL-UHFFFAOYSA-N
MW349.39 g/mol
LogP2.04
Rot. Bonds5

About methyl 2-cyano-6-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]pyrimidine-4-carboxylate

methyl 2-cyano-6-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]pyrimidine-4-carboxylate (PubChem CID 46914474) has the molecular formula C16H23N5O4 and a molecular weight of 349.39 g/mol. Its IUPAC name is methyl 2-cyano-6-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-cyano-6-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]pyrimidine-4-carboxylate
PubChem CID46914474
Molecular FormulaC16H23N5O4
Molecular Weight349.39 g/mol
Exact Mass349.18
IUPAC Namemethyl 2-cyano-6-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(N(CC(C)C)NC(=O)OC(C)(C)C)nc(C#N)n1
InChIInChI=1S/C16H23N5O4/c1-10(2)9-21(20-15(23)25-16(3,4)5)13-7-11(14(22)24-6)18-12(8-17)19-13/h7,10H,9H2,1-6H3,(H,20,23)
InChIKeyNQQJPRLJCSYFCL-UHFFFAOYSA-N
XLogP2.04
TPSA117.44 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.39
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

ethane;[2-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]heptan-2-yl] N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 143197000
3,3-dimethylbutan-2-yl N-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 11587788
tert-butyl N-[(2,5-dichloropyrimidin-4-yl)-(2-methylpropyl)amino]carbamate
CID 46915386
tert-butyl N-[(2-cyano-5-methylpyrimidin-4-yl)-(2,2-dimethylpropyl)amino]carbamate
CID 11666893
tert-butyl N-[[2-chloro-5-(chloromethyl)pyrimidin-4-yl]-(2-methylpropyl)amino]carbamate
CID 46915218
tert-butyl N-[(5-bromo-2-cyanopyrimidin-4-yl)-butylamino]carbamate
CID 46915373
methyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]triazole-4-carboxylate
CID 124562710
1-[(2-cyanopyrimidin-4-yl)-(2-methylpropyl)amino]-3-(3-methoxyphenyl)urea;2,2,2-trifluoroacetic acid
CID 11546977
methyl 2-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]oxypropanoate
CID 105492435
methyl 2-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3-oxazole-4-carboxylate
CID 10686554
N'-(2-cyanopyrimidin-4-yl)-2-cyclopentyl-N'-(2-methylpropyl)acetohydrazide
CID 11666593
tert-butyl N-[(2-cyanopyrimidin-5-yl)methyl]carbamate
CID 22476025

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-6-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]pyrimidine-4-carboxylate?
The IUPAC name of methyl 2-cyano-6-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]pyrimidine-4-carboxylate (CID 46914474) is methyl 2-cyano-6-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 2-cyano-6-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 2-cyano-6-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]pyrimidine-4-carboxylate is COC(=O)c1cc(N(CC(C)C)NC(=O)OC(C)(C)C)nc(C#N)n1.
What is the InChIKey of methyl 2-cyano-6-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]pyrimidine-4-carboxylate?
The InChIKey is NQQJPRLJCSYFCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O4/c1-10(2)9-21(20-15(23)25-16(3,4)5)13-7-11(14(22)24-6)18-12(8-17)19-13/h7,10H,9H2,1-6H3,(H,20,23).
What are the key properties of methyl 2-cyano-6-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]pyrimidine-4-carboxylate?
methyl 2-cyano-6-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]pyrimidine-4-carboxylate has a molecular weight of 349.39 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-6-[[(2-methylpropan-2-yl)oxycarbonylamino]-(2-methylpropyl)amino]pyrimidine-4-carboxylate is sourced from PubChem (CID 46914474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).