4-(2-aminoethoxy)-N-[(2-aminopyrimidin-5-yl)methyl]-3-methoxy-N-methylbenzamide

C16H21N5O3 — CID 118787414

IUPAC4-(2-aminoethoxy)-N-[(2-aminopyrimidin-5-yl)methyl]-3-methoxy-N-methylbenzamide
SMILESCOc1cc(C(=O)N(C)Cc2cnc(N)nc2)ccc1OCCN
InChIInChI=1S/C16H21N5O3/c1-21(10-11-8-19-16(18)20-9-11)15(22)12-3-4-13(24-6-5-17)14(7-12)23-2/h3-4,7-9H,5-6,10,17H2,1-2H3,(H2,18,19,20)
InChIKeySWCCWEMLTGKBAM-UHFFFAOYSA-N
MW331.38 g/mol
LogP0.68
Rot. Bonds7

About 4-(2-aminoethoxy)-N-[(2-aminopyrimidin-5-yl)methyl]-3-methoxy-N-methylbenzamide

4-(2-aminoethoxy)-N-[(2-aminopyrimidin-5-yl)methyl]-3-methoxy-N-methylbenzamide (PubChem CID 118787414) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is 4-(2-aminoethoxy)-N-[(2-aminopyrimidin-5-yl)methyl]-3-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name4-(2-aminoethoxy)-N-[(2-aminopyrimidin-5-yl)methyl]-3-methoxy-N-methylbenzamide
PubChem CID118787414
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC Name4-(2-aminoethoxy)-N-[(2-aminopyrimidin-5-yl)methyl]-3-methoxy-N-methylbenzamide
SMILESCOc1cc(C(=O)N(C)Cc2cnc(N)nc2)ccc1OCCN
InChIInChI=1S/C16H21N5O3/c1-21(10-11-8-19-16(18)20-9-11)15(22)12-3-4-13(24-6-5-17)14(7-12)23-2/h3-4,7-9H,5-6,10,17H2,1-2H3,(H2,18,19,20)
InChIKeySWCCWEMLTGKBAM-UHFFFAOYSA-N
XLogP0.68
TPSA116.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 50.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethoxy)-N-[(2-aminopyrimidin-5-yl)methyl]-3-methoxy-N-methylbenzamide?
The IUPAC name of 4-(2-aminoethoxy)-N-[(2-aminopyrimidin-5-yl)methyl]-3-methoxy-N-methylbenzamide (CID 118787414) is 4-(2-aminoethoxy)-N-[(2-aminopyrimidin-5-yl)methyl]-3-methoxy-N-methylbenzamide.
What is the SMILES notation for 4-(2-aminoethoxy)-N-[(2-aminopyrimidin-5-yl)methyl]-3-methoxy-N-methylbenzamide?
The canonical SMILES for 4-(2-aminoethoxy)-N-[(2-aminopyrimidin-5-yl)methyl]-3-methoxy-N-methylbenzamide is COc1cc(C(=O)N(C)Cc2cnc(N)nc2)ccc1OCCN.
What is the InChIKey of 4-(2-aminoethoxy)-N-[(2-aminopyrimidin-5-yl)methyl]-3-methoxy-N-methylbenzamide?
The InChIKey is SWCCWEMLTGKBAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-21(10-11-8-19-16(18)20-9-11)15(22)12-3-4-13(24-6-5-17)14(7-12)23-2/h3-4,7-9H,5-6,10,17H2,1-2H3,(H2,18,19,20).
What are the key properties of 4-(2-aminoethoxy)-N-[(2-aminopyrimidin-5-yl)methyl]-3-methoxy-N-methylbenzamide?
4-(2-aminoethoxy)-N-[(2-aminopyrimidin-5-yl)methyl]-3-methoxy-N-methylbenzamide has a molecular weight of 331.38 g/mol, XLogP of 0.68, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethoxy)-N-[(2-aminopyrimidin-5-yl)methyl]-3-methoxy-N-methylbenzamide is sourced from PubChem (CID 118787414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).