2-N,4-N-dimethyl-2-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]pyrimidine-2,4-diamine

C14H16N6S — CID 50955307

IUPAC2-N,4-N-dimethyl-2-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]pyrimidine-2,4-diamine
SMILESCNc1ccnc(N(C)Cc2cc(-c3cccs3)n[nH]2)n1
InChIInChI=1S/C14H16N6S/c1-15-13-5-6-16-14(17-13)20(2)9-10-8-11(19-18-10)12-4-3-7-21-12/h3-8H,9H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyKJHYRXJVZCCSLU-UHFFFAOYSA-N
MW300.39 g/mol
LogP2.61
Rot. Bonds5

About 2-N,4-N-dimethyl-2-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]pyrimidine-2,4-diamine

2-N,4-N-dimethyl-2-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]pyrimidine-2,4-diamine (PubChem CID 50955307) has the molecular formula C14H16N6S and a molecular weight of 300.39 g/mol. Its IUPAC name is 2-N,4-N-dimethyl-2-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N,4-N-dimethyl-2-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]pyrimidine-2,4-diamine
PubChem CID50955307
Molecular FormulaC14H16N6S
Molecular Weight300.39 g/mol
Exact Mass300.12
IUPAC Name2-N,4-N-dimethyl-2-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]pyrimidine-2,4-diamine
SMILESCNc1ccnc(N(C)Cc2cc(-c3cccs3)n[nH]2)n1
InChIInChI=1S/C14H16N6S/c1-15-13-5-6-16-14(17-13)20(2)9-10-8-11(19-18-10)12-4-3-7-21-12/h3-8H,9H2,1-2H3,(H,18,19)(H,15,16,17)
InChIKeyKJHYRXJVZCCSLU-UHFFFAOYSA-N
XLogP2.61
TPSA69.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-N,4-N-dimethyl-2-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N,4-N-dimethyl-2-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]pyrimidine-2,4-diamine (CID 50955307) is 2-N,4-N-dimethyl-2-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N,4-N-dimethyl-2-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N,4-N-dimethyl-2-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]pyrimidine-2,4-diamine is CNc1ccnc(N(C)Cc2cc(-c3cccs3)n[nH]2)n1.
What is the InChIKey of 2-N,4-N-dimethyl-2-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]pyrimidine-2,4-diamine?
The InChIKey is KJHYRXJVZCCSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N6S/c1-15-13-5-6-16-14(17-13)20(2)9-10-8-11(19-18-10)12-4-3-7-21-12/h3-8H,9H2,1-2H3,(H,18,19)(H,15,16,17).
What are the key properties of 2-N,4-N-dimethyl-2-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]pyrimidine-2,4-diamine?
2-N,4-N-dimethyl-2-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]pyrimidine-2,4-diamine has a molecular weight of 300.39 g/mol, XLogP of 2.61, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N,4-N-dimethyl-2-N-[(3-thiophen-2-yl-1H-pyrazol-5-yl)methyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 50955307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).