[4-(naphthalen-2-ylmethylamino)-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone

C31H28N4O5 — CID 10143478

IUPAC[4-(naphthalen-2-ylmethylamino)-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2cnc(OCc3ccccn3)nc2NCc2ccc3ccccc3c2)cc(OC)c1OC
InChIInChI=1S/C31H28N4O5/c1-37-26-15-23(16-27(38-2)29(26)39-3)28(36)25-18-34-31(40-19-24-10-6-7-13-32-24)35-30(25)33-17-20-11-12-21-8-4-5-9-22(21)14-20/h4-16,18H,17,19H2,1-3H3,(H,33,34,35)
InChIKeyLXOQDNOORCVBRY-UHFFFAOYSA-N
MW536.59 g/mol
LogP5.47
Rot. Bonds11

About [4-(naphthalen-2-ylmethylamino)-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone

[4-(naphthalen-2-ylmethylamino)-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 10143478) has the molecular formula C31H28N4O5 and a molecular weight of 536.59 g/mol. Its IUPAC name is [4-(naphthalen-2-ylmethylamino)-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(naphthalen-2-ylmethylamino)-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID10143478
Molecular FormulaC31H28N4O5
Molecular Weight536.59 g/mol
Exact Mass536.21
IUPAC Name[4-(naphthalen-2-ylmethylamino)-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2cnc(OCc3ccccn3)nc2NCc2ccc3ccccc3c2)cc(OC)c1OC
InChIInChI=1S/C31H28N4O5/c1-37-26-15-23(16-27(38-2)29(26)39-3)28(36)25-18-34-31(40-19-24-10-6-7-13-32-24)35-30(25)33-17-20-11-12-21-8-4-5-9-22(21)14-20/h4-16,18H,17,19H2,1-3H3,(H,33,34,35)
InChIKeyLXOQDNOORCVBRY-UHFFFAOYSA-N
XLogP5.47
TPSA104.69 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500536.59
LogP ≤ 55.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [4-(naphthalen-2-ylmethylamino)-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [4-(naphthalen-2-ylmethylamino)-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 10143478) is [4-(naphthalen-2-ylmethylamino)-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [4-(naphthalen-2-ylmethylamino)-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [4-(naphthalen-2-ylmethylamino)-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2cnc(OCc3ccccn3)nc2NCc2ccc3ccccc3c2)cc(OC)c1OC.
What is the InChIKey of [4-(naphthalen-2-ylmethylamino)-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is LXOQDNOORCVBRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O5/c1-37-26-15-23(16-27(38-2)29(26)39-3)28(36)25-18-34-31(40-19-24-10-6-7-13-32-24)35-30(25)33-17-20-11-12-21-8-4-5-9-22(21)14-20/h4-16,18H,17,19H2,1-3H3,(H,33,34,35).
What are the key properties of [4-(naphthalen-2-ylmethylamino)-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone?
[4-(naphthalen-2-ylmethylamino)-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone has a molecular weight of 536.59 g/mol, XLogP of 5.47, 11 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(naphthalen-2-ylmethylamino)-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 10143478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).