[4-(naphthalen-1-ylmethylamino)-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone

C31H28N4O5 — CID 10302238

IUPAC[4-(naphthalen-1-ylmethylamino)-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2cnc(OCc3ccccn3)nc2NCc2cccc3ccccc23)cc(OC)c1OC
InChIInChI=1S/C31H28N4O5/c1-37-26-15-22(16-27(38-2)29(26)39-3)28(36)25-18-34-31(40-19-23-12-6-7-14-32-23)35-30(25)33-17-21-11-8-10-20-9-4-5-13-24(20)21/h4-16,18H,17,19H2,1-3H3,(H,33,34,35)
InChIKeyGVVBPVRVDLXDKL-UHFFFAOYSA-N
MW536.59 g/mol
LogP5.47
Rot. Bonds11

About [4-(naphthalen-1-ylmethylamino)-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone

[4-(naphthalen-1-ylmethylamino)-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone (PubChem CID 10302238) has the molecular formula C31H28N4O5 and a molecular weight of 536.59 g/mol. Its IUPAC name is [4-(naphthalen-1-ylmethylamino)-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone.

Molecular Properties

Compound Name[4-(naphthalen-1-ylmethylamino)-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone
PubChem CID10302238
Molecular FormulaC31H28N4O5
Molecular Weight536.59 g/mol
Exact Mass536.21
IUPAC Name[4-(naphthalen-1-ylmethylamino)-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone
SMILESCOc1cc(C(=O)c2cnc(OCc3ccccn3)nc2NCc2cccc3ccccc23)cc(OC)c1OC
InChIInChI=1S/C31H28N4O5/c1-37-26-15-22(16-27(38-2)29(26)39-3)28(36)25-18-34-31(40-19-23-12-6-7-14-32-23)35-30(25)33-17-21-11-8-10-20-9-4-5-13-24(20)21/h4-16,18H,17,19H2,1-3H3,(H,33,34,35)
InChIKeyGVVBPVRVDLXDKL-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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Related Compounds

[4-(naphthalen-2-ylmethylamino)-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 10143478
[4-[(4-fluorophenyl)methylamino]-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone
CID 10229016
2-[(3,4,5-trimethoxyphenoxy)methyl]pyridine
CID 121304269
isoquinolin-1-yl-(3,4,5-trimethoxyphenyl)methanone
CID 102334723
[3-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methanol
CID 43471608
(E)-3-[4-(pyridin-2-ylmethoxy)phenyl]-N-[(3,4,5-trimethoxyphenyl)methyl]prop-2-enamide
CID 46575969
naphthalen-1-ylmethyl 2-[(3,4,5-trimethoxybenzoyl)amino]acetate
CID 7899325
N-[[3-methoxy-2-(pyridin-2-ylmethoxy)phenyl]methyl]cyclopropanamine
CID 43472080
[2-oxo-1-phenyl-2-(pyridin-2-ylmethoxy)ethyl] 3,4,5-trimethoxybenzoate
CID 3038982
4-anilino-2-[(2,3-dimethoxyphenyl)methylamino]pyrimidine-5-carboxamide
CID 71237726
3-methoxy-4-(pyridin-2-ylmethyl)benzoic acid
CID 177288276
3-[(2,3-dimethoxyphenyl)methyl]-1-methyl-1-(pyridin-2-ylmethyl)urea
CID 86841971

Frequently Asked Questions

What is the IUPAC name of [4-(naphthalen-1-ylmethylamino)-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone?
The IUPAC name of [4-(naphthalen-1-ylmethylamino)-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone (CID 10302238) is [4-(naphthalen-1-ylmethylamino)-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone.
What is the SMILES notation for [4-(naphthalen-1-ylmethylamino)-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone?
The canonical SMILES for [4-(naphthalen-1-ylmethylamino)-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone is COc1cc(C(=O)c2cnc(OCc3ccccn3)nc2NCc2cccc3ccccc23)cc(OC)c1OC.
What is the InChIKey of [4-(naphthalen-1-ylmethylamino)-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone?
The InChIKey is GVVBPVRVDLXDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N4O5/c1-37-26-15-22(16-27(38-2)29(26)39-3)28(36)25-18-34-31(40-19-23-12-6-7-14-32-23)35-30(25)33-17-21-11-8-10-20-9-4-5-13-24(20)21/h4-16,18H,17,19H2,1-3H3,(H,33,34,35).
What are the key properties of [4-(naphthalen-1-ylmethylamino)-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone?
[4-(naphthalen-1-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-1-ylmethylamino)-2-(pyridin-2-ylmethoxy)pyrimidin-5-yl]-(3,4,5-trimethoxyphenyl)methanone is sourced from PubChem (CID 10302238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).