4-N-[5-[2-(4-methylthiophen-2-yl)ethyl]-1H-pyrazol-3-yl]-2-N-[1-(1,3-oxazol-5-yl)ethyl]pyrimidine-2,4-diamine

C19H21N7OS — CID 68937428

IUPAC4-N-[5-[2-(4-methylthiophen-2-yl)ethyl]-1H-pyrazol-3-yl]-2-N-[1-(1,3-oxazol-5-yl)ethyl]pyrimidine-2,4-diamine
SMILESCc1csc(CCc2cc(Nc3ccnc(NC(C)c4cnco4)n3)n[nH]2)c1
InChIInChI=1S/C19H21N7OS/c1-12-7-15(28-10-12)4-3-14-8-18(26-25-14)23-17-5-6-21-19(24-17)22-13(2)16-9-20-11-27-16/h5-11,13H,3-4H2,1-2H3,(H3,21,22,23,24,25,26)
InChIKeyNZZMWPHTJNIBGE-UHFFFAOYSA-N
MW395.49 g/mol
LogP4.26
Rot. Bonds8

About 4-N-[5-[2-(4-methylthiophen-2-yl)ethyl]-1H-pyrazol-3-yl]-2-N-[1-(1,3-oxazol-5-yl)ethyl]pyrimidine-2,4-diamine

4-N-[5-[2-(4-methylthiophen-2-yl)ethyl]-1H-pyrazol-3-yl]-2-N-[1-(1,3-oxazol-5-yl)ethyl]pyrimidine-2,4-diamine (PubChem CID 68937428) has the molecular formula C19H21N7OS and a molecular weight of 395.49 g/mol. Its IUPAC name is 4-N-[5-[2-(4-methylthiophen-2-yl)ethyl]-1H-pyrazol-3-yl]-2-N-[1-(1,3-oxazol-5-yl)ethyl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-[5-[2-(4-methylthiophen-2-yl)ethyl]-1H-pyrazol-3-yl]-2-N-[1-(1,3-oxazol-5-yl)ethyl]pyrimidine-2,4-diamine
PubChem CID68937428
Molecular FormulaC19H21N7OS
Molecular Weight395.49 g/mol
Exact Mass395.15
IUPAC Name4-N-[5-[2-(4-methylthiophen-2-yl)ethyl]-1H-pyrazol-3-yl]-2-N-[1-(1,3-oxazol-5-yl)ethyl]pyrimidine-2,4-diamine
SMILESCc1csc(CCc2cc(Nc3ccnc(NC(C)c4cnco4)n3)n[nH]2)c1
InChIInChI=1S/C19H21N7OS/c1-12-7-15(28-10-12)4-3-14-8-18(26-25-14)23-17-5-6-21-19(24-17)22-13(2)16-9-20-11-27-16/h5-11,13H,3-4H2,1-2H3,(H3,21,22,23,24,25,26)
InChIKeyNZZMWPHTJNIBGE-UHFFFAOYSA-N
XLogP4.26
TPSA104.55 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.49
LogP ≤ 54.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-[5-[2-(4-methylthiophen-2-yl)ethyl]-1H-pyrazol-3-yl]-2-N-[1-(1,3-oxazol-5-yl)ethyl]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-[5-[2-(4-methylthiophen-2-yl)ethyl]-1H-pyrazol-3-yl]-2-N-[1-(1,3-oxazol-5-yl)ethyl]pyrimidine-2,4-diamine (CID 68937428) is 4-N-[5-[2-(4-methylthiophen-2-yl)ethyl]-1H-pyrazol-3-yl]-2-N-[1-(1,3-oxazol-5-yl)ethyl]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[5-[2-(4-methylthiophen-2-yl)ethyl]-1H-pyrazol-3-yl]-2-N-[1-(1,3-oxazol-5-yl)ethyl]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[5-[2-(4-methylthiophen-2-yl)ethyl]-1H-pyrazol-3-yl]-2-N-[1-(1,3-oxazol-5-yl)ethyl]pyrimidine-2,4-diamine is Cc1csc(CCc2cc(Nc3ccnc(NC(C)c4cnco4)n3)n[nH]2)c1.
What is the InChIKey of 4-N-[5-[2-(4-methylthiophen-2-yl)ethyl]-1H-pyrazol-3-yl]-2-N-[1-(1,3-oxazol-5-yl)ethyl]pyrimidine-2,4-diamine?
The InChIKey is NZZMWPHTJNIBGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N7OS/c1-12-7-15(28-10-12)4-3-14-8-18(26-25-14)23-17-5-6-21-19(24-17)22-13(2)16-9-20-11-27-16/h5-11,13H,3-4H2,1-2H3,(H3,21,22,23,24,25,26).
What are the key properties of 4-N-[5-[2-(4-methylthiophen-2-yl)ethyl]-1H-pyrazol-3-yl]-2-N-[1-(1,3-oxazol-5-yl)ethyl]pyrimidine-2,4-diamine?
4-N-[5-[2-(4-methylthiophen-2-yl)ethyl]-1H-pyrazol-3-yl]-2-N-[1-(1,3-oxazol-5-yl)ethyl]pyrimidine-2,4-diamine has a molecular weight of 395.49 g/mol, XLogP of 4.26, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[5-[2-(4-methylthiophen-2-yl)ethyl]-1H-pyrazol-3-yl]-2-N-[1-(1,3-oxazol-5-yl)ethyl]pyrimidine-2,4-diamine is sourced from PubChem (CID 68937428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).