2-[4-(methylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid

C25H22N4O3 — CID 142959731

IUPAC2-[4-(methylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCNc1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)ncc1CC(=O)O
InChIInChI=1S/C25H22N4O3/c1-26-24-20(14-23(30)31)15-27-22(29-24)12-16-6-10-21(11-7-16)28-25(32)19-9-8-17-4-2-3-5-18(17)13-19/h2-11,13,15H,12,14H2,1H3,(H,28,32)(H,30,31)(H,26,27,29)
InChIKeyMGNSWIZJFWNRDH-UHFFFAOYSA-N
MW426.48 g/mol
LogP4.14
Rot. Bonds7

About 2-[4-(methylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid

2-[4-(methylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid (PubChem CID 142959731) has the molecular formula C25H22N4O3 and a molecular weight of 426.48 g/mol. Its IUPAC name is 2-[4-(methylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(methylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
PubChem CID142959731
Molecular FormulaC25H22N4O3
Molecular Weight426.48 g/mol
Exact Mass426.17
IUPAC Name2-[4-(methylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid
SMILESCNc1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)ncc1CC(=O)O
InChIInChI=1S/C25H22N4O3/c1-26-24-20(14-23(30)31)15-27-22(29-24)12-16-6-10-21(11-7-16)28-25(32)19-9-8-17-4-2-3-5-18(17)13-19/h2-11,13,15H,12,14H2,1H3,(H,28,32)(H,30,31)(H,26,27,29)
InChIKeyMGNSWIZJFWNRDH-UHFFFAOYSA-N
XLogP4.14
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.14
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(methylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
The IUPAC name of 2-[4-(methylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid (CID 142959731) is 2-[4-(methylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid.
What is the SMILES notation for 2-[4-(methylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
The canonical SMILES for 2-[4-(methylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid is CNc1nc(Cc2ccc(NC(=O)c3ccc4ccccc4c3)cc2)ncc1CC(=O)O.
What is the InChIKey of 2-[4-(methylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
The InChIKey is MGNSWIZJFWNRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O3/c1-26-24-20(14-23(30)31)15-27-22(29-24)12-16-6-10-21(11-7-16)28-25(32)19-9-8-17-4-2-3-5-18(17)13-19/h2-11,13,15H,12,14H2,1H3,(H,28,32)(H,30,31)(H,26,27,29).
What are the key properties of 2-[4-(methylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid?
2-[4-(methylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid has a molecular weight of 426.48 g/mol, XLogP of 4.14, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(methylamino)-2-[[4-(naphthalene-2-carbonylamino)phenyl]methyl]pyrimidin-5-yl]acetic acid is sourced from PubChem (CID 142959731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).