1-[7-amino-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-yl]-3-tert-butylurea

C21H25N5O3 — CID 5328999

IUPAC1-[7-amino-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-yl]-3-tert-butylurea
SMILESCOc1cc(OC)cc(-c2cc3cnc(N)cc3nc2NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C21H25N5O3/c1-21(2,3)26-20(27)25-19-16(8-13-11-23-18(22)10-17(13)24-19)12-6-14(28-4)9-15(7-12)29-5/h6-11H,1-5H3,(H2,22,23)(H2,24,25,26,27)
InChIKeyMCZADMNBTWSHHB-UHFFFAOYSA-N
MW395.46 g/mol
LogP3.82
Rot. Bonds4

About 1-[7-amino-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-yl]-3-tert-butylurea

1-[7-amino-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-yl]-3-tert-butylurea (PubChem CID 5328999) has the molecular formula C21H25N5O3 and a molecular weight of 395.46 g/mol. Its IUPAC name is 1-[7-amino-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-yl]-3-tert-butylurea.

Molecular Properties

Compound Name1-[7-amino-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-yl]-3-tert-butylurea
PubChem CID5328999
Molecular FormulaC21H25N5O3
Molecular Weight395.46 g/mol
Exact Mass395.20
IUPAC Name1-[7-amino-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-yl]-3-tert-butylurea
SMILESCOc1cc(OC)cc(-c2cc3cnc(N)cc3nc2NC(=O)NC(C)(C)C)c1
InChIInChI=1S/C21H25N5O3/c1-21(2,3)26-20(27)25-19-16(8-13-11-23-18(22)10-17(13)24-19)12-6-14(28-4)9-15(7-12)29-5/h6-11H,1-5H3,(H2,22,23)(H2,24,25,26,27)
InChIKeyMCZADMNBTWSHHB-UHFFFAOYSA-N
XLogP3.82
TPSA111.39 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.46
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[7-amino-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-yl]-3-tert-butylurea?
The IUPAC name of 1-[7-amino-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-yl]-3-tert-butylurea (CID 5328999) is 1-[7-amino-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-yl]-3-tert-butylurea.
What is the SMILES notation for 1-[7-amino-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-yl]-3-tert-butylurea?
The canonical SMILES for 1-[7-amino-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-yl]-3-tert-butylurea is COc1cc(OC)cc(-c2cc3cnc(N)cc3nc2NC(=O)NC(C)(C)C)c1.
What is the InChIKey of 1-[7-amino-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-yl]-3-tert-butylurea?
The InChIKey is MCZADMNBTWSHHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O3/c1-21(2,3)26-20(27)25-19-16(8-13-11-23-18(22)10-17(13)24-19)12-6-14(28-4)9-15(7-12)29-5/h6-11H,1-5H3,(H2,22,23)(H2,24,25,26,27).
What are the key properties of 1-[7-amino-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-yl]-3-tert-butylurea?
1-[7-amino-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-yl]-3-tert-butylurea has a molecular weight of 395.46 g/mol, XLogP of 3.82, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[7-amino-3-(3,5-dimethoxyphenyl)-1,6-naphthyridin-2-yl]-3-tert-butylurea is sourced from PubChem (CID 5328999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).