4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-2-fluorobenzoic acid

C22H25FN4O3 — CID 59447015

IUPAC4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-2-fluorobenzoic acid
SMILESO=C(Nc1ccc(C(=O)O)c(F)c1)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIInChI=1S/C22H25FN4O3/c23-18-10-15(8-9-17(18)22(29)30)26-21(28)19-11-20(25-13-24-19)27(12-14-6-7-14)16-4-2-1-3-5-16/h8-11,13-14,16H,1-7,12H2,(H,26,28)(H,29,30)
InChIKeyIPCIZRUEEJQDHO-UHFFFAOYSA-N
MW412.47 g/mol
LogP4.12
Rot. Bonds7

About 4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-2-fluorobenzoic acid

4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-2-fluorobenzoic acid (PubChem CID 59447015) has the molecular formula C22H25FN4O3 and a molecular weight of 412.47 g/mol. Its IUPAC name is 4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-2-fluorobenzoic acid.

Molecular Properties

Compound Name4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-2-fluorobenzoic acid
PubChem CID59447015
Molecular FormulaC22H25FN4O3
Molecular Weight412.47 g/mol
Exact Mass412.19
IUPAC Name4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-2-fluorobenzoic acid
SMILESO=C(Nc1ccc(C(=O)O)c(F)c1)c1cc(N(CC2CC2)C2CCCCC2)ncn1
InChIInChI=1S/C22H25FN4O3/c23-18-10-15(8-9-17(18)22(29)30)26-21(28)19-11-20(25-13-24-19)27(12-14-6-7-14)16-4-2-1-3-5-16/h8-11,13-14,16H,1-7,12H2,(H,26,28)(H,29,30)
InChIKeyIPCIZRUEEJQDHO-UHFFFAOYSA-N
XLogP4.12
TPSA95.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.47
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-2-fluorobenzoic acid?
The IUPAC name of 4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-2-fluorobenzoic acid (CID 59447015) is 4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-2-fluorobenzoic acid.
What is the SMILES notation for 4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-2-fluorobenzoic acid?
The canonical SMILES for 4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-2-fluorobenzoic acid is O=C(Nc1ccc(C(=O)O)c(F)c1)c1cc(N(CC2CC2)C2CCCCC2)ncn1.
What is the InChIKey of 4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-2-fluorobenzoic acid?
The InChIKey is IPCIZRUEEJQDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN4O3/c23-18-10-15(8-9-17(18)22(29)30)26-21(28)19-11-20(25-13-24-19)27(12-14-6-7-14)16-4-2-1-3-5-16/h8-11,13-14,16H,1-7,12H2,(H,26,28)(H,29,30).
What are the key properties of 4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-2-fluorobenzoic acid?
4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-2-fluorobenzoic acid has a molecular weight of 412.47 g/mol, XLogP of 4.12, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[cyclohexyl(cyclopropylmethyl)amino]pyrimidine-4-carbonyl]amino]-2-fluorobenzoic acid is sourced from PubChem (CID 59447015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).