2-[[6-[4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]amino]hexanoic acid

C20H25N3O3 — CID 58629153

IUPAC2-[[6-[4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]amino]hexanoic acid
SMILESCCCCC(Nc1cc(-c2ccc(OCC3CC3)cc2)ncn1)C(=O)O
InChIInChI=1S/C20H25N3O3/c1-2-3-4-17(20(24)25)23-19-11-18(21-13-22-19)15-7-9-16(10-8-15)26-12-14-5-6-14/h7-11,13-14,17H,2-6,12H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyMJFSZIGRSLLIAD-UHFFFAOYSA-N
MW355.44 g/mol
LogP3.99
Rot. Bonds10

About 2-[[6-[4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]amino]hexanoic acid

2-[[6-[4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]amino]hexanoic acid (PubChem CID 58629153) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-[[6-[4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]amino]hexanoic acid.

Molecular Properties

Compound Name2-[[6-[4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]amino]hexanoic acid
PubChem CID58629153
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name2-[[6-[4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]amino]hexanoic acid
SMILESCCCCC(Nc1cc(-c2ccc(OCC3CC3)cc2)ncn1)C(=O)O
InChIInChI=1S/C20H25N3O3/c1-2-3-4-17(20(24)25)23-19-11-18(21-13-22-19)15-7-9-16(10-8-15)26-12-14-5-6-14/h7-11,13-14,17H,2-6,12H2,1H3,(H,24,25)(H,21,22,23)
InChIKeyMJFSZIGRSLLIAD-UHFFFAOYSA-N
XLogP3.99
TPSA84.34 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-[4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]amino]hexanoic acid?
The IUPAC name of 2-[[6-[4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]amino]hexanoic acid (CID 58629153) is 2-[[6-[4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]amino]hexanoic acid.
What is the SMILES notation for 2-[[6-[4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]amino]hexanoic acid?
The canonical SMILES for 2-[[6-[4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]amino]hexanoic acid is CCCCC(Nc1cc(-c2ccc(OCC3CC3)cc2)ncn1)C(=O)O.
What is the InChIKey of 2-[[6-[4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]amino]hexanoic acid?
The InChIKey is MJFSZIGRSLLIAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-2-3-4-17(20(24)25)23-19-11-18(21-13-22-19)15-7-9-16(10-8-15)26-12-14-5-6-14/h7-11,13-14,17H,2-6,12H2,1H3,(H,24,25)(H,21,22,23).
What are the key properties of 2-[[6-[4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]amino]hexanoic acid?
2-[[6-[4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]amino]hexanoic acid has a molecular weight of 355.44 g/mol, XLogP of 3.99, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-[4-(cyclopropylmethoxy)phenyl]pyrimidin-4-yl]amino]hexanoic acid is sourced from PubChem (CID 58629153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).