6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-5-isocyano-2,3-dihydro-1H-inden-1-amine;hydrochloride

C24H23ClFN5O3 — CID 160853077

IUPAC6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-5-isocyano-2,3-dihydro-1H-inden-1-amine;hydrochloride
SMILESCc1cc(CNC(=O)c2cc(C(=O)O)ncn2)ccc1F.Cl.[C-]#[N+]c1ccc2c(c1)CC[C@@H]2N
InChIInChI=1S/C14H12FN3O3.C10H10N2.ClH/c1-8-4-9(2-3-10(8)15)6-16-13(19)11-5-12(14(20)21)18-7-17-11;1-12-8-3-4-9-7(6-8)2-5-10(9)11;/h2-5,7H,6H2,1H3,(H,16,19)(H,20,21);3-4,6,10H,2,5,11H2;1H/t;10-;/m.0./s1
InChIKeyJYZQUNWTQXVSII-RBPNCNDUSA-N
MW483.93 g/mol
LogP4.16
Rot. Bonds4

About 6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-5-isocyano-2,3-dihydro-1H-inden-1-amine;hydrochloride

6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-5-isocyano-2,3-dihydro-1H-inden-1-amine;hydrochloride (PubChem CID 160853077) has the molecular formula C24H23ClFN5O3 and a molecular weight of 483.93 g/mol. Its IUPAC name is 6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-5-isocyano-2,3-dihydro-1H-inden-1-amine;hydrochloride.

Molecular Properties

Compound Name6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-5-isocyano-2,3-dihydro-1H-inden-1-amine;hydrochloride
PubChem CID160853077
Molecular FormulaC24H23ClFN5O3
Molecular Weight483.93 g/mol
Exact Mass483.15
IUPAC Name6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-5-isocyano-2,3-dihydro-1H-inden-1-amine;hydrochloride
SMILESCc1cc(CNC(=O)c2cc(C(=O)O)ncn2)ccc1F.Cl.[C-]#[N+]c1ccc2c(c1)CC[C@@H]2N
InChIInChI=1S/C14H12FN3O3.C10H10N2.ClH/c1-8-4-9(2-3-10(8)15)6-16-13(19)11-5-12(14(20)21)18-7-17-11;1-12-8-3-4-9-7(6-8)2-5-10(9)11;/h2-5,7H,6H2,1H3,(H,16,19)(H,20,21);3-4,6,10H,2,5,11H2;1H/t;10-;/m.0./s1
InChIKeyJYZQUNWTQXVSII-RBPNCNDUSA-N
XLogP4.16
TPSA122.56 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.93
LogP ≤ 54.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-5-isocyano-2,3-dihydro-1H-inden-1-amine;hydrochloride?
The IUPAC name of 6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-5-isocyano-2,3-dihydro-1H-inden-1-amine;hydrochloride (CID 160853077) is 6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-5-isocyano-2,3-dihydro-1H-inden-1-amine;hydrochloride.
What is the SMILES notation for 6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-5-isocyano-2,3-dihydro-1H-inden-1-amine;hydrochloride?
The canonical SMILES for 6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-5-isocyano-2,3-dihydro-1H-inden-1-amine;hydrochloride is Cc1cc(CNC(=O)c2cc(C(=O)O)ncn2)ccc1F.Cl.[C-]#[N+]c1ccc2c(c1)CC[C@@H]2N.
What is the InChIKey of 6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-5-isocyano-2,3-dihydro-1H-inden-1-amine;hydrochloride?
The InChIKey is JYZQUNWTQXVSII-RBPNCNDUSA-N. The full InChI is InChI=1S/C14H12FN3O3.C10H10N2.ClH/c1-8-4-9(2-3-10(8)15)6-16-13(19)11-5-12(14(20)21)18-7-17-11;1-12-8-3-4-9-7(6-8)2-5-10(9)11;/h2-5,7H,6H2,1H3,(H,16,19)(H,20,21);3-4,6,10H,2,5,11H2;1H/t;10-;/m.0./s1.
What are the key properties of 6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-5-isocyano-2,3-dihydro-1H-inden-1-amine;hydrochloride?
6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-5-isocyano-2,3-dihydro-1H-inden-1-amine;hydrochloride has a molecular weight of 483.93 g/mol, XLogP of 4.16, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4-fluoro-3-methylphenyl)methylcarbamoyl]pyrimidine-4-carboxylic acid;(1S)-5-isocyano-2,3-dihydro-1H-inden-1-amine;hydrochloride is sourced from PubChem (CID 160853077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).