1-amino-3,3-dimethyl-1,2-dihydroindene-5-carbonitrile;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;hydrochloride

C26H27ClFN5O3 — CID 159155291

IUPAC1-amino-3,3-dimethyl-1,2-dihydroindene-5-carbonitrile;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;hydrochloride
SMILESCC1(C)CC(N)c2ccc(C#N)cc21.Cc1cc(CNC(=O)c2cc(C(=O)O)ncn2)ccc1F.Cl
InChIInChI=1S/C14H12FN3O3.C12H14N2.ClH/c1-8-4-9(2-3-10(8)15)6-16-13(19)11-5-12(14(20)21)18-7-17-11;1-12(2)6-11(14)9-4-3-8(7-13)5-10(9)12;/h2-5,7H,6H2,1H3,(H,16,19)(H,20,21);3-5,11H,6,14H2,1-2H3;1H
InChIKeyYDMDNVIMYNACLI-UHFFFAOYSA-N
MW511.99 g/mol
LogP4.21
Rot. Bonds4

About 1-amino-3,3-dimethyl-1,2-dihydroindene-5-carbonitrile;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;hydrochloride

1-amino-3,3-dimethyl-1,2-dihydroindene-5-carbonitrile;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;hydrochloride (PubChem CID 159155291) has the molecular formula C26H27ClFN5O3 and a molecular weight of 511.99 g/mol. Its IUPAC name is 1-amino-3,3-dimethyl-1,2-dihydroindene-5-carbonitrile;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-amino-3,3-dimethyl-1,2-dihydroindene-5-carbonitrile;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;hydrochloride
PubChem CID159155291
Molecular FormulaC26H27ClFN5O3
Molecular Weight511.99 g/mol
Exact Mass511.18
IUPAC Name1-amino-3,3-dimethyl-1,2-dihydroindene-5-carbonitrile;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;hydrochloride
SMILESCC1(C)CC(N)c2ccc(C#N)cc21.Cc1cc(CNC(=O)c2cc(C(=O)O)ncn2)ccc1F.Cl
InChIInChI=1S/C14H12FN3O3.C12H14N2.ClH/c1-8-4-9(2-3-10(8)15)6-16-13(19)11-5-12(14(20)21)18-7-17-11;1-12(2)6-11(14)9-4-3-8(7-13)5-10(9)12;/h2-5,7H,6H2,1H3,(H,16,19)(H,20,21);3-5,11H,6,14H2,1-2H3;1H
InChIKeyYDMDNVIMYNACLI-UHFFFAOYSA-N
XLogP4.21
TPSA141.99 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.99
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-amino-3,3-dimethyl-1,2-dihydroindene-5-carbonitrile;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;hydrochloride?
The IUPAC name of 1-amino-3,3-dimethyl-1,2-dihydroindene-5-carbonitrile;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;hydrochloride (CID 159155291) is 1-amino-3,3-dimethyl-1,2-dihydroindene-5-carbonitrile;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-amino-3,3-dimethyl-1,2-dihydroindene-5-carbonitrile;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;hydrochloride?
The canonical SMILES for 1-amino-3,3-dimethyl-1,2-dihydroindene-5-carbonitrile;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;hydrochloride is CC1(C)CC(N)c2ccc(C#N)cc21.Cc1cc(CNC(=O)c2cc(C(=O)O)ncn2)ccc1F.Cl.
What is the InChIKey of 1-amino-3,3-dimethyl-1,2-dihydroindene-5-carbonitrile;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;hydrochloride?
The InChIKey is YDMDNVIMYNACLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12FN3O3.C12H14N2.ClH/c1-8-4-9(2-3-10(8)15)6-16-13(19)11-5-12(14(20)21)18-7-17-11;1-12(2)6-11(14)9-4-3-8(7-13)5-10(9)12;/h2-5,7H,6H2,1H3,(H,16,19)(H,20,21);3-5,11H,6,14H2,1-2H3;1H.
What are the key properties of 1-amino-3,3-dimethyl-1,2-dihydroindene-5-carbonitrile;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;hydrochloride?
1-amino-3,3-dimethyl-1,2-dihydroindene-5-carbonitrile;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;hydrochloride has a molecular weight of 511.99 g/mol, XLogP of 4.21, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3,3-dimethyl-1,2-dihydroindene-5-carbonitrile;6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;hydrochloride is sourced from PubChem (CID 159155291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).