methyl 6-[[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate

C17H14N4O3 — CID 58686108

IUPACmethyl 6-[[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C(=O)N[C@@H]2CCc3cc(C#N)ccc32)ncn1
InChIInChI=1S/C17H14N4O3/c1-24-17(23)15-7-14(19-9-20-15)16(22)21-13-5-3-11-6-10(8-18)2-4-12(11)13/h2,4,6-7,9,13H,3,5H2,1H3,(H,21,22)/t13-/m1/s1
InChIKeyQKZSXGGSKKEUIC-CYBMUJFWSA-N
MW322.32 g/mol
LogP1.55
Rot. Bonds3

About methyl 6-[[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate

methyl 6-[[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate (PubChem CID 58686108) has the molecular formula C17H14N4O3 and a molecular weight of 322.32 g/mol. Its IUPAC name is methyl 6-[[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate
PubChem CID58686108
Molecular FormulaC17H14N4O3
Molecular Weight322.32 g/mol
Exact Mass322.11
IUPAC Namemethyl 6-[[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(C(=O)N[C@@H]2CCc3cc(C#N)ccc32)ncn1
InChIInChI=1S/C17H14N4O3/c1-24-17(23)15-7-14(19-9-20-15)16(22)21-13-5-3-11-6-10(8-18)2-4-12(11)13/h2,4,6-7,9,13H,3,5H2,1H3,(H,21,22)/t13-/m1/s1
InChIKeyQKZSXGGSKKEUIC-CYBMUJFWSA-N
XLogP1.55
TPSA104.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.32
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 6-[[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate with MolForge

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Related Compounds

Methyl 6-(4-fluoro-3-methylbenzylcarbamoyl)pyrimidine-4-carboxylate
CID 12997477
Methyl 2-fluoro-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylate
CID 25003564
4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methoxyphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 58686068
methyl (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-methoxypyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 58686119
4-N-(5-cyano-2,3-dihydro-1H-inden-1-yl)-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 58686121
4-N-[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 58686128
methyl (1S)-1-[[2-carbamimidoyl-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 58686139
methyl (1S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-2-[[(2R)-1-hydroxypropan-2-yl]amino]pyrimidine-4-carbonyl]amino]-2,3-dihydro-1H-indene-5-carboxylate
CID 58686158
4-N-[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(4-fluoro-3-methylphenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 58686175
methyl (1S)-1-[[2-amino-6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-4-methyl-2,3-dihydro-1H-indene-5-carboxylate
CID 58686196
4-N-[(1S)-5-cyano-2,3-dihydro-1H-inden-1-yl]-6-N-[(3-ethyl-4-fluorophenyl)methyl]pyrimidine-4,6-dicarboxamide
CID 58686216
ethyl (1R,2S)-1-[[6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carbonyl]amino]-2-hydroxy-2,3-dihydro-1H-indene-5-carboxylate
CID 58686291

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-[[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate (CID 58686108) is methyl 6-[[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-[[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-[[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate is COC(=O)c1cc(C(=O)N[C@@H]2CCc3cc(C#N)ccc32)ncn1.
What is the InChIKey of methyl 6-[[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate?
The InChIKey is QKZSXGGSKKEUIC-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H14N4O3/c1-24-17(23)15-7-14(19-9-20-15)16(22)21-13-5-3-11-6-10(8-18)2-4-12(11)13/h2,4,6-7,9,13H,3,5H2,1H3,(H,21,22)/t13-/m1/s1.
What are the key properties of methyl 6-[[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate?
methyl 6-[[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate has a molecular weight of 322.32 g/mol, XLogP of 1.55, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[(1R)-5-cyano-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrimidine-4-carboxylate is sourced from PubChem (CID 58686108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).