[4-[[amino-(2,5-diamino-6-phenylpyrimidin-4-yl)amino]methyl]-2-methylphenyl]sulfamic acid

C18H21N7O3S — CID 143725066

IUPAC[4-[[amino-(2,5-diamino-6-phenylpyrimidin-4-yl)amino]methyl]-2-methylphenyl]sulfamic acid
SMILESCc1cc(CN(N)c2nc(N)nc(-c3ccccc3)c2N)ccc1NS(=O)(=O)O
InChIInChI=1S/C18H21N7O3S/c1-11-9-12(7-8-14(11)24-29(26,27)28)10-25(21)17-15(19)16(22-18(20)23-17)13-5-3-2-4-6-13/h2-9,24H,10,19,21H2,1H3,(H2,20,22,23)(H,26,27,28)
InChIKeyHXADGGOKRZVWBN-UHFFFAOYSA-N
MW415.48 g/mol
LogP1.71
Rot. Bonds6

About [4-[[amino-(2,5-diamino-6-phenylpyrimidin-4-yl)amino]methyl]-2-methylphenyl]sulfamic acid

[4-[[amino-(2,5-diamino-6-phenylpyrimidin-4-yl)amino]methyl]-2-methylphenyl]sulfamic acid (PubChem CID 143725066) has the molecular formula C18H21N7O3S and a molecular weight of 415.48 g/mol. Its IUPAC name is [4-[[amino-(2,5-diamino-6-phenylpyrimidin-4-yl)amino]methyl]-2-methylphenyl]sulfamic acid.

Molecular Properties

Compound Name[4-[[amino-(2,5-diamino-6-phenylpyrimidin-4-yl)amino]methyl]-2-methylphenyl]sulfamic acid
PubChem CID143725066
Molecular FormulaC18H21N7O3S
Molecular Weight415.48 g/mol
Exact Mass415.14
IUPAC Name[4-[[amino-(2,5-diamino-6-phenylpyrimidin-4-yl)amino]methyl]-2-methylphenyl]sulfamic acid
SMILESCc1cc(CN(N)c2nc(N)nc(-c3ccccc3)c2N)ccc1NS(=O)(=O)O
InChIInChI=1S/C18H21N7O3S/c1-11-9-12(7-8-14(11)24-29(26,27)28)10-25(21)17-15(19)16(22-18(20)23-17)13-5-3-2-4-6-13/h2-9,24H,10,19,21H2,1H3,(H2,20,22,23)(H,26,27,28)
InChIKeyHXADGGOKRZVWBN-UHFFFAOYSA-N
XLogP1.71
TPSA173.48 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.48
LogP ≤ 51.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

[4-[[amino-[2,5-diamino-6-(2-methoxyphenyl)pyrimidin-4-yl]amino]methyl]-2-methoxyphenyl]sulfamic acid
CID 143725069
4-[amino-[(4-amino-3-methylphenyl)methyl]amino]-6-(furan-2-yl)-5-N-methylpyrimidine-2,5-diamine
CID 130183845
4-(benzenesulfonamido)-N,3-dimethyl-N-[(4-methylphenyl)methyl]benzamide
CID 92671538
N-(4-hydroxy-2-methylphenyl)-2-phenylethanesulfonamide
CID 79001394
4-phenylquinazolin-2-amine;hydrochloride
CID 174298789
2-amino-N-(2,1,3-benzothiadiazol-5-ylmethyl)-N-methyl-4-phenylpyrimidine-5-carboxamide
CID 74247903
methyl 2-amino-4-phenylquinazoline-5-carboxylate
CID 174554853
2,4-diamino-6-phenylpyrimidine-5-sulfonamide
CID 69298696
6-(3,4-dimethylphenyl)-5-phenyl-1,2,4-triazin-3-amine
CID 53353233
2-amino-4-methyl-6-(4-phenylphenyl)pyrimidine-5-carboxamide
CID 54850579
5-amino-3,4-bis(ethoxycarbonyl)-6-phenylpyridine-2-sulfonic acid
CID 15289705
2-methyl-N-(2-methylsulfonylethyl)quinolin-4-amine
CID 54934838

Frequently Asked Questions

What is the IUPAC name of [4-[[amino-(2,5-diamino-6-phenylpyrimidin-4-yl)amino]methyl]-2-methylphenyl]sulfamic acid?
The IUPAC name of [4-[[amino-(2,5-diamino-6-phenylpyrimidin-4-yl)amino]methyl]-2-methylphenyl]sulfamic acid (CID 143725066) is [4-[[amino-(2,5-diamino-6-phenylpyrimidin-4-yl)amino]methyl]-2-methylphenyl]sulfamic acid.
What is the SMILES notation for [4-[[amino-(2,5-diamino-6-phenylpyrimidin-4-yl)amino]methyl]-2-methylphenyl]sulfamic acid?
The canonical SMILES for [4-[[amino-(2,5-diamino-6-phenylpyrimidin-4-yl)amino]methyl]-2-methylphenyl]sulfamic acid is Cc1cc(CN(N)c2nc(N)nc(-c3ccccc3)c2N)ccc1NS(=O)(=O)O.
What is the InChIKey of [4-[[amino-(2,5-diamino-6-phenylpyrimidin-4-yl)amino]methyl]-2-methylphenyl]sulfamic acid?
The InChIKey is HXADGGOKRZVWBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N7O3S/c1-11-9-12(7-8-14(11)24-29(26,27)28)10-25(21)17-15(19)16(22-18(20)23-17)13-5-3-2-4-6-13/h2-9,24H,10,19,21H2,1H3,(H2,20,22,23)(H,26,27,28).
What are the key properties of [4-[[amino-(2,5-diamino-6-phenylpyrimidin-4-yl)amino]methyl]-2-methylphenyl]sulfamic acid?
[4-[[amino-(2,5-diamino-6-phenylpyrimidin-4-yl)amino]methyl]-2-methylphenyl]sulfamic acid has a molecular weight of 415.48 g/mol, XLogP of 1.71, 6 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[amino-(2,5-diamino-6-phenylpyrimidin-4-yl)amino]methyl]-2-methylphenyl]sulfamic acid is sourced from PubChem (CID 143725066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).