4-[6-[2-methyl-4-(propylamino)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid

C20H27N5O3 — CID 68819427

IUPAC4-[6-[2-methyl-4-(propylamino)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
SMILESCCCNc1ccc(Nc2cc(OC3CCN(C(=O)O)CC3)ncn2)c(C)c1
InChIInChI=1S/C20H27N5O3/c1-3-8-21-15-4-5-17(14(2)11-15)24-18-12-19(23-13-22-18)28-16-6-9-25(10-7-16)20(26)27/h4-5,11-13,16,21H,3,6-10H2,1-2H3,(H,26,27)(H,22,23,24)
InChIKeyQFCKTUFEMMGCEG-UHFFFAOYSA-N
MW385.47 g/mol
LogP3.87
Rot. Bonds7

About 4-[6-[2-methyl-4-(propylamino)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid

4-[6-[2-methyl-4-(propylamino)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid (PubChem CID 68819427) has the molecular formula C20H27N5O3 and a molecular weight of 385.47 g/mol. Its IUPAC name is 4-[6-[2-methyl-4-(propylamino)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[6-[2-methyl-4-(propylamino)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
PubChem CID68819427
Molecular FormulaC20H27N5O3
Molecular Weight385.47 g/mol
Exact Mass385.21
IUPAC Name4-[6-[2-methyl-4-(propylamino)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid
SMILESCCCNc1ccc(Nc2cc(OC3CCN(C(=O)O)CC3)ncn2)c(C)c1
InChIInChI=1S/C20H27N5O3/c1-3-8-21-15-4-5-17(14(2)11-15)24-18-12-19(23-13-22-18)28-16-6-9-25(10-7-16)20(26)27/h4-5,11-13,16,21H,3,6-10H2,1-2H3,(H,26,27)(H,22,23,24)
InChIKeyQFCKTUFEMMGCEG-UHFFFAOYSA-N
XLogP3.87
TPSA99.61 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[6-[2-methyl-4-(propylamino)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The IUPAC name of 4-[6-[2-methyl-4-(propylamino)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid (CID 68819427) is 4-[6-[2-methyl-4-(propylamino)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid.
What is the SMILES notation for 4-[6-[2-methyl-4-(propylamino)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The canonical SMILES for 4-[6-[2-methyl-4-(propylamino)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid is CCCNc1ccc(Nc2cc(OC3CCN(C(=O)O)CC3)ncn2)c(C)c1.
What is the InChIKey of 4-[6-[2-methyl-4-(propylamino)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
The InChIKey is QFCKTUFEMMGCEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N5O3/c1-3-8-21-15-4-5-17(14(2)11-15)24-18-12-19(23-13-22-18)28-16-6-9-25(10-7-16)20(26)27/h4-5,11-13,16,21H,3,6-10H2,1-2H3,(H,26,27)(H,22,23,24).
What are the key properties of 4-[6-[2-methyl-4-(propylamino)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid?
4-[6-[2-methyl-4-(propylamino)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid has a molecular weight of 385.47 g/mol, XLogP of 3.87, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-[2-methyl-4-(propylamino)anilino]pyrimidin-4-yl]oxypiperidine-1-carboxylic acid is sourced from PubChem (CID 68819427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).