1-[5-amino-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid

C18H23N5O3 — CID 19142653

IUPAC1-[5-amino-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCOc1ccc(CNc2ncnc(N3CCC(C(=O)O)CC3)c2N)cc1
InChIInChI=1S/C18H23N5O3/c1-26-14-4-2-12(3-5-14)10-20-16-15(19)17(22-11-21-16)23-8-6-13(7-9-23)18(24)25/h2-5,11,13H,6-10,19H2,1H3,(H,24,25)(H,20,21,22)
InChIKeyFVIRLDPFGHDMGU-UHFFFAOYSA-N
MW357.41 g/mol
LogP1.98
Rot. Bonds6

About 1-[5-amino-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid

1-[5-amino-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid (PubChem CID 19142653) has the molecular formula C18H23N5O3 and a molecular weight of 357.41 g/mol. Its IUPAC name is 1-[5-amino-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[5-amino-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid
PubChem CID19142653
Molecular FormulaC18H23N5O3
Molecular Weight357.41 g/mol
Exact Mass357.18
IUPAC Name1-[5-amino-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid
SMILESCOc1ccc(CNc2ncnc(N3CCC(C(=O)O)CC3)c2N)cc1
InChIInChI=1S/C18H23N5O3/c1-26-14-4-2-12(3-5-14)10-20-16-15(19)17(22-11-21-16)23-8-6-13(7-9-23)18(24)25/h2-5,11,13H,6-10,19H2,1H3,(H,24,25)(H,20,21,22)
InChIKeyFVIRLDPFGHDMGU-UHFFFAOYSA-N
XLogP1.98
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.41
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[5-amino-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[5-amino-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid (CID 19142653) is 1-[5-amino-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[5-amino-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[5-amino-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid is COc1ccc(CNc2ncnc(N3CCC(C(=O)O)CC3)c2N)cc1.
What is the InChIKey of 1-[5-amino-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid?
The InChIKey is FVIRLDPFGHDMGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N5O3/c1-26-14-4-2-12(3-5-14)10-20-16-15(19)17(22-11-21-16)23-8-6-13(7-9-23)18(24)25/h2-5,11,13H,6-10,19H2,1H3,(H,24,25)(H,20,21,22).
What are the key properties of 1-[5-amino-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid?
1-[5-amino-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid has a molecular weight of 357.41 g/mol, XLogP of 1.98, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-amino-6-[(4-methoxyphenyl)methylamino]pyrimidin-4-yl]piperidine-4-carboxylic acid is sourced from PubChem (CID 19142653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).