6-chloro-2-(4,6-dimethoxypyrimidine-2-carbonyl)-3-fluorobenzoic acid;propan-2-amine

C17H19ClFN3O5 — CID 67735937

IUPAC6-chloro-2-(4,6-dimethoxypyrimidine-2-carbonyl)-3-fluorobenzoic acid;propan-2-amine
SMILESCC(C)N.COc1cc(OC)nc(C(=O)c2c(F)ccc(Cl)c2C(=O)O)n1
InChIInChI=1S/C14H10ClFN2O5.C3H9N/c1-22-8-5-9(23-2)18-13(17-8)12(19)11-7(16)4-3-6(15)10(11)14(20)21;1-3(2)4/h3-5H,1-2H3,(H,20,21);3H,4H2,1-2H3
InChIKeySRMCDJFYUSFGRL-UHFFFAOYSA-N
MW399.81 g/mol
LogP2.57
Rot. Bonds5

About 6-chloro-2-(4,6-dimethoxypyrimidine-2-carbonyl)-3-fluorobenzoic acid;propan-2-amine

6-chloro-2-(4,6-dimethoxypyrimidine-2-carbonyl)-3-fluorobenzoic acid;propan-2-amine (PubChem CID 67735937) has the molecular formula C17H19ClFN3O5 and a molecular weight of 399.81 g/mol. Its IUPAC name is 6-chloro-2-(4,6-dimethoxypyrimidine-2-carbonyl)-3-fluorobenzoic acid;propan-2-amine.

Molecular Properties

Compound Name6-chloro-2-(4,6-dimethoxypyrimidine-2-carbonyl)-3-fluorobenzoic acid;propan-2-amine
PubChem CID67735937
Molecular FormulaC17H19ClFN3O5
Molecular Weight399.81 g/mol
Exact Mass399.10
IUPAC Name6-chloro-2-(4,6-dimethoxypyrimidine-2-carbonyl)-3-fluorobenzoic acid;propan-2-amine
SMILESCC(C)N.COc1cc(OC)nc(C(=O)c2c(F)ccc(Cl)c2C(=O)O)n1
InChIInChI=1S/C14H10ClFN2O5.C3H9N/c1-22-8-5-9(23-2)18-13(17-8)12(19)11-7(16)4-3-6(15)10(11)14(20)21;1-3(2)4/h3-5H,1-2H3,(H,20,21);3H,4H2,1-2H3
InChIKeySRMCDJFYUSFGRL-UHFFFAOYSA-N
XLogP2.57
TPSA124.63 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.81
LogP ≤ 52.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-(4,6-dimethoxypyrimidine-2-carbonyl)-3-fluorobenzoic acid;propan-2-amine?
The IUPAC name of 6-chloro-2-(4,6-dimethoxypyrimidine-2-carbonyl)-3-fluorobenzoic acid;propan-2-amine (CID 67735937) is 6-chloro-2-(4,6-dimethoxypyrimidine-2-carbonyl)-3-fluorobenzoic acid;propan-2-amine.
What is the SMILES notation for 6-chloro-2-(4,6-dimethoxypyrimidine-2-carbonyl)-3-fluorobenzoic acid;propan-2-amine?
The canonical SMILES for 6-chloro-2-(4,6-dimethoxypyrimidine-2-carbonyl)-3-fluorobenzoic acid;propan-2-amine is CC(C)N.COc1cc(OC)nc(C(=O)c2c(F)ccc(Cl)c2C(=O)O)n1.
What is the InChIKey of 6-chloro-2-(4,6-dimethoxypyrimidine-2-carbonyl)-3-fluorobenzoic acid;propan-2-amine?
The InChIKey is SRMCDJFYUSFGRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClFN2O5.C3H9N/c1-22-8-5-9(23-2)18-13(17-8)12(19)11-7(16)4-3-6(15)10(11)14(20)21;1-3(2)4/h3-5H,1-2H3,(H,20,21);3H,4H2,1-2H3.
What are the key properties of 6-chloro-2-(4,6-dimethoxypyrimidine-2-carbonyl)-3-fluorobenzoic acid;propan-2-amine?
6-chloro-2-(4,6-dimethoxypyrimidine-2-carbonyl)-3-fluorobenzoic acid;propan-2-amine has a molecular weight of 399.81 g/mol, XLogP of 2.57, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-(4,6-dimethoxypyrimidine-2-carbonyl)-3-fluorobenzoic acid;propan-2-amine is sourced from PubChem (CID 67735937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).