2-[2-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid

C20H18N4O3 — CID 95866917

IUPAC2-[2-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2ccnc(NC[C@@H]3OCCc4ccccc43)n2)c1
InChIInChI=1S/C20H18N4O3/c25-19(26)14-5-8-21-17(11-14)16-6-9-22-20(24-16)23-12-18-15-4-2-1-3-13(15)7-10-27-18/h1-6,8-9,11,18H,7,10,12H2,(H,25,26)(H,22,23,24)/t18-/m0/s1
InChIKeyUGDMXCGCZNKZLZ-SFHVURJKSA-N
MW362.39 g/mol
LogP2.96
Rot. Bonds5

About 2-[2-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid

2-[2-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid (PubChem CID 95866917) has the molecular formula C20H18N4O3 and a molecular weight of 362.39 g/mol. Its IUPAC name is 2-[2-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid.

Molecular Properties

Compound Name2-[2-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid
PubChem CID95866917
Molecular FormulaC20H18N4O3
Molecular Weight362.39 g/mol
Exact Mass362.14
IUPAC Name2-[2-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid
SMILESO=C(O)c1ccnc(-c2ccnc(NC[C@@H]3OCCc4ccccc43)n2)c1
InChIInChI=1S/C20H18N4O3/c25-19(26)14-5-8-21-17(11-14)16-6-9-22-20(24-16)23-12-18-15-4-2-1-3-13(15)7-10-27-18/h1-6,8-9,11,18H,7,10,12H2,(H,25,26)(H,22,23,24)/t18-/m0/s1
InChIKeyUGDMXCGCZNKZLZ-SFHVURJKSA-N
XLogP2.96
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.39
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The IUPAC name of 2-[2-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid (CID 95866917) is 2-[2-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid.
What is the SMILES notation for 2-[2-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The canonical SMILES for 2-[2-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid is O=C(O)c1ccnc(-c2ccnc(NC[C@@H]3OCCc4ccccc43)n2)c1.
What is the InChIKey of 2-[2-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
The InChIKey is UGDMXCGCZNKZLZ-SFHVURJKSA-N. The full InChI is InChI=1S/C20H18N4O3/c25-19(26)14-5-8-21-17(11-14)16-6-9-22-20(24-16)23-12-18-15-4-2-1-3-13(15)7-10-27-18/h1-6,8-9,11,18H,7,10,12H2,(H,25,26)(H,22,23,24)/t18-/m0/s1.
What are the key properties of 2-[2-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid?
2-[2-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid has a molecular weight of 362.39 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(1R)-3,4-dihydro-1H-isochromen-1-yl]methylamino]pyrimidin-4-yl]pyridine-4-carboxylic acid is sourced from PubChem (CID 95866917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).