4-N-[4-amino-3-[5-[(Z)-1-methylsulfanylbut-1-enyl]thiophene-2-carboximidoyl]phenyl]pyrimidine-2,4-diamine

C20H22N6S2 — CID 143557648

IUPAC4-N-[4-amino-3-[5-[(Z)-1-methylsulfanylbut-1-enyl]thiophene-2-carboximidoyl]phenyl]pyrimidine-2,4-diamine
SMILES[H]/N=C(\c1ccc(/C(=C/CC)SC)s1)c1cc(Nc2ccnc(N)n2)ccc1N
InChIInChI=1S/C20H22N6S2/c1-3-4-15(27-2)16-7-8-17(28-16)19(22)13-11-12(5-6-14(13)21)25-18-9-10-24-20(23)26-18/h4-11,22H,3,21H2,1-2H3,(H3,23,24,25,26)/b15-4-,22-19-
InChIKeyXHSQWMAJZGNCBL-MIIHWBFWSA-N
MW410.57 g/mol
LogP4.98
Rot. Bonds7

About 4-N-[4-amino-3-[5-[(Z)-1-methylsulfanylbut-1-enyl]thiophene-2-carboximidoyl]phenyl]pyrimidine-2,4-diamine

4-N-[4-amino-3-[5-[(Z)-1-methylsulfanylbut-1-enyl]thiophene-2-carboximidoyl]phenyl]pyrimidine-2,4-diamine (PubChem CID 143557648) has the molecular formula C20H22N6S2 and a molecular weight of 410.57 g/mol. Its IUPAC name is 4-N-[4-amino-3-[5-[(Z)-1-methylsulfanylbut-1-enyl]thiophene-2-carboximidoyl]phenyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[4-amino-3-[5-[(Z)-1-methylsulfanylbut-1-enyl]thiophene-2-carboximidoyl]phenyl]pyrimidine-2,4-diamine
PubChem CID143557648
Molecular FormulaC20H22N6S2
Molecular Weight410.57 g/mol
Exact Mass410.13
IUPAC Name4-N-[4-amino-3-[5-[(Z)-1-methylsulfanylbut-1-enyl]thiophene-2-carboximidoyl]phenyl]pyrimidine-2,4-diamine
SMILES[H]/N=C(\c1ccc(/C(=C/CC)SC)s1)c1cc(Nc2ccnc(N)n2)ccc1N
InChIInChI=1S/C20H22N6S2/c1-3-4-15(27-2)16-7-8-17(28-16)19(22)13-11-12(5-6-14(13)21)25-18-9-10-24-20(23)26-18/h4-11,22H,3,21H2,1-2H3,(H3,23,24,25,26)/b15-4-,22-19-
InChIKeyXHSQWMAJZGNCBL-MIIHWBFWSA-N
XLogP4.98
TPSA113.70 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.57
LogP ≤ 54.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-amino-5-[(2-aminopyrimidin-4-yl)amino]benzenecarboximidoyl iodide
CID 143557243
4-N-[4-amino-3-(3-methylbenzenecarboximidoyl)phenyl]pyrimidine-2,4-diamine
CID 143557530
4-N-(4-amino-3-ethanimidoylphenyl)pyrimidine-2,4-diamine;ethane;ethane-1,1-diol
CID 143557339
4-N-(4-amino-3-methylphenyl)pyrimidine-2,4-diamine
CID 143557696
2-[2-amino-5-[(2-aminopyrimidin-4-yl)amino]phenyl]-2-imino-N-(4-methoxy-1,2-dihydronaphthalen-2-yl)acetamide
CID 143557307
4-N-(4-bromo-3-fluorophenyl)pyrimidine-2,4-diamine
CID 80843375
4-N-(3-chloro-4-fluorophenyl)pyrimidine-2,4-diamine
CID 80755292
2-[3-[(2-aminopyrimidin-4-yl)amino]anilino]ethanol
CID 91537514
(E)-4-[2-amino-5-[(2-aminopyrimidin-4-yl)amino]-3-methanimidoylphenyl]but-3-en-1-ol
CID 143557640
4-N-[4-(2-aminoethyl)phenyl]pyrimidine-2,4-diamine
CID 58393152
4-N-[(Z)-2-aminoethenyl]-2-(pyridine-4-carboximidoyl)benzene-1,4-diamine
CID 139472490
6-[(2-aminopyrimidin-4-yl)amino]-2-methyl-4H-1,4-benzothiazin-3-one
CID 68851568

Frequently Asked Questions

What is the IUPAC name of 4-N-[4-amino-3-[5-[(Z)-1-methylsulfanylbut-1-enyl]thiophene-2-carboximidoyl]phenyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[4-amino-3-[5-[(Z)-1-methylsulfanylbut-1-enyl]thiophene-2-carboximidoyl]phenyl]pyrimidine-2,4-diamine (CID 143557648) is 4-N-[4-amino-3-[5-[(Z)-1-methylsulfanylbut-1-enyl]thiophene-2-carboximidoyl]phenyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[4-amino-3-[5-[(Z)-1-methylsulfanylbut-1-enyl]thiophene-2-carboximidoyl]phenyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[4-amino-3-[5-[(Z)-1-methylsulfanylbut-1-enyl]thiophene-2-carboximidoyl]phenyl]pyrimidine-2,4-diamine is [H]/N=C(\c1ccc(/C(=C/CC)SC)s1)c1cc(Nc2ccnc(N)n2)ccc1N.
What is the InChIKey of 4-N-[4-amino-3-[5-[(Z)-1-methylsulfanylbut-1-enyl]thiophene-2-carboximidoyl]phenyl]pyrimidine-2,4-diamine?
The InChIKey is XHSQWMAJZGNCBL-MIIHWBFWSA-N. The full InChI is InChI=1S/C20H22N6S2/c1-3-4-15(27-2)16-7-8-17(28-16)19(22)13-11-12(5-6-14(13)21)25-18-9-10-24-20(23)26-18/h4-11,22H,3,21H2,1-2H3,(H3,23,24,25,26)/b15-4-,22-19-.
What are the key properties of 4-N-[4-amino-3-[5-[(Z)-1-methylsulfanylbut-1-enyl]thiophene-2-carboximidoyl]phenyl]pyrimidine-2,4-diamine?
4-N-[4-amino-3-[5-[(Z)-1-methylsulfanylbut-1-enyl]thiophene-2-carboximidoyl]phenyl]pyrimidine-2,4-diamine has a molecular weight of 410.57 g/mol, XLogP of 4.98, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[4-amino-3-[5-[(Z)-1-methylsulfanylbut-1-enyl]thiophene-2-carboximidoyl]phenyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 143557648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).