[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]carbamic acid

C26H26N4O5 — CID 67493714

IUPAC[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]carbamic acid
SMILESCOc1ccc2cc(-c3ccnc(NCCc4ccc(OC)c(OC)c4)n3)cc(NC(=O)O)c2c1
InChIInChI=1S/C26H26N4O5/c1-33-19-6-5-17-13-18(14-22(20(17)15-19)30-26(31)32)21-9-11-28-25(29-21)27-10-8-16-4-7-23(34-2)24(12-16)35-3/h4-7,9,11-15,30H,8,10H2,1-3H3,(H,31,32)(H,27,28,29)
InChIKeyGQNQDMRGRPCDPG-UHFFFAOYSA-N
MW474.52 g/mol
LogP5.07
Rot. Bonds9

About [3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]carbamic acid

[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]carbamic acid (PubChem CID 67493714) has the molecular formula C26H26N4O5 and a molecular weight of 474.52 g/mol. Its IUPAC name is [3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]carbamic acid.

Molecular Properties

Compound Name[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]carbamic acid
PubChem CID67493714
Molecular FormulaC26H26N4O5
Molecular Weight474.52 g/mol
Exact Mass474.19
IUPAC Name[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]carbamic acid
SMILESCOc1ccc2cc(-c3ccnc(NCCc4ccc(OC)c(OC)c4)n3)cc(NC(=O)O)c2c1
InChIInChI=1S/C26H26N4O5/c1-33-19-6-5-17-13-18(14-22(20(17)15-19)30-26(31)32)21-9-11-28-25(29-21)27-10-8-16-4-7-23(34-2)24(12-16)35-3/h4-7,9,11-15,30H,8,10H2,1-3H3,(H,31,32)(H,27,28,29)
InChIKeyGQNQDMRGRPCDPG-UHFFFAOYSA-N
XLogP5.07
TPSA114.83 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.52
LogP ≤ 55.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]piperazine-1-carboximidamide
CID 53257951
2-chloro-N-[7-methoxy-3-(2-methylpyrimidin-4-yl)naphthalen-1-yl]acetamide
CID 123395128
3-[[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]benzoyl]amino]propylcarbamic acid
CID 68628144
2-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]acetamide
CID 53258879
N-[2-(4-methoxyphenyl)ethyl]-4-(6-methoxy-4-piperazin-1-ylnaphthalen-2-yl)pyrimidin-2-amine
CID 67307196
N-(2-hydroxyethyl)-2-[[7-methoxy-3-[2-(methylamino)pyrimidin-4-yl]naphthalen-1-yl]amino]acetamide
CID 53257948
N-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]pentanamide
CID 66859219
2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 115978129
3-amino-N-[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]phenyl]butanamide;hydrochloride
CID 66857509
4-N-benzyl-2-N-[2-(3,4-dimethoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112889425
3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-N-[3-(dimethylamino)propyl]benzamide
CID 58103381
2-N-[(3,4-dimethoxyphenyl)methyl]-4-N-[2-(3-methoxyphenyl)ethyl]pyrimidine-2,4-diamine
CID 112895133

Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]carbamic acid?
The IUPAC name of [3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]carbamic acid (CID 67493714) is [3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]carbamic acid.
What is the SMILES notation for [3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]carbamic acid?
The canonical SMILES for [3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]carbamic acid is COc1ccc2cc(-c3ccnc(NCCc4ccc(OC)c(OC)c4)n3)cc(NC(=O)O)c2c1.
What is the InChIKey of [3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]carbamic acid?
The InChIKey is GQNQDMRGRPCDPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N4O5/c1-33-19-6-5-17-13-18(14-22(20(17)15-19)30-26(31)32)21-9-11-28-25(29-21)27-10-8-16-4-7-23(34-2)24(12-16)35-3/h4-7,9,11-15,30H,8,10H2,1-3H3,(H,31,32)(H,27,28,29).
What are the key properties of [3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]carbamic acid?
[3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]carbamic acid has a molecular weight of 474.52 g/mol, XLogP of 5.07, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[2-(3,4-dimethoxyphenyl)ethylamino]pyrimidin-4-yl]-7-methoxynaphthalen-1-yl]carbamic acid is sourced from PubChem (CID 67493714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).