N-(2-aminoethyl)-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide

C16H18N8O2 — CID 166074874

IUPACN-(2-aminoethyl)-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide
SMILESNCCNC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1
InChIInChI=1S/C16H18N8O2/c17-5-6-19-14(25)9-1-3-10(4-2-9)20-7-11-8-21-13-12(22-11)15(26)24-16(18)23-13/h1-4,8,20H,5-7,17H2,(H,19,25)(H3,18,21,23,24,26)
InChIKeyFQAVZGULVVGQAX-UHFFFAOYSA-N
MW354.37 g/mol
LogP-0.40
Rot. Bonds6

About N-(2-aminoethyl)-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide

N-(2-aminoethyl)-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide (PubChem CID 166074874) has the molecular formula C16H18N8O2 and a molecular weight of 354.37 g/mol. Its IUPAC name is N-(2-aminoethyl)-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide.

Molecular Properties

Compound NameN-(2-aminoethyl)-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide
PubChem CID166074874
Molecular FormulaC16H18N8O2
Molecular Weight354.37 g/mol
Exact Mass354.16
IUPAC NameN-(2-aminoethyl)-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide
SMILESNCCNC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1
InChIInChI=1S/C16H18N8O2/c17-5-6-19-14(25)9-1-3-10(4-2-9)20-7-11-8-21-13-12(22-11)15(26)24-16(18)23-13/h1-4,8,20H,5-7,17H2,(H,19,25)(H3,18,21,23,24,26)
InChIKeyFQAVZGULVVGQAX-UHFFFAOYSA-N
XLogP-0.40
TPSA164.70 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 5-0.40
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Related Compounds

4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-(4-oxohexyl)benzamide
CID 136598064
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate
CID 135510645
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-iodopentanedioic acid
CID 137219746
N-[4-[2-[2-(2-aminoethoxy)ethoxy]ethylamino]-4-oxobutyl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide
CID 144728169
2-[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]phenyl]-2-oxoacetic acid
CID 136660568
azanium 4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoate
CID 141323082
(2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)(113C)methylamino]benzoyl]amino]pentanedioic acid
CID 135525391
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-methylpentanedioic acid
CID 136932722
2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]pentanoic acid
CID 135932484
N-[(2S)-6-amino-1-oxohexan-2-yl]-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide
CID 136598445
methyl (2S)-2-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]propanoate
CID 140645294
4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]-N-[4-(1-sulfanylpropan-2-ylamino)pent-4-enyl]benzamide
CID 143669581

Frequently Asked Questions

What is the IUPAC name of N-(2-aminoethyl)-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide?
The IUPAC name of N-(2-aminoethyl)-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide (CID 166074874) is N-(2-aminoethyl)-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide.
What is the SMILES notation for N-(2-aminoethyl)-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide?
The canonical SMILES for N-(2-aminoethyl)-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide is NCCNC(=O)c1ccc(NCc2cnc3nc(N)[nH]c(=O)c3n2)cc1.
What is the InChIKey of N-(2-aminoethyl)-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide?
The InChIKey is FQAVZGULVVGQAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N8O2/c17-5-6-19-14(25)9-1-3-10(4-2-9)20-7-11-8-21-13-12(22-11)15(26)24-16(18)23-13/h1-4,8,20H,5-7,17H2,(H,19,25)(H3,18,21,23,24,26).
What are the key properties of N-(2-aminoethyl)-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide?
N-(2-aminoethyl)-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide has a molecular weight of 354.37 g/mol, XLogP of -0.40, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-aminoethyl)-4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzamide is sourced from PubChem (CID 166074874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).