2-N-(1,3-benzothiazol-6-yl)-4-N-[2-(tert-butylamino)cyclobuten-1-yl]pyrimidine-2,4-diamine

C19H22N6S — CID 141190047

IUPAC2-N-(1,3-benzothiazol-6-yl)-4-N-[2-(tert-butylamino)cyclobuten-1-yl]pyrimidine-2,4-diamine
SMILESCC(C)(C)NC1=C(Nc2ccnc(Nc3ccc4ncsc4c3)n2)CC1
InChIInChI=1S/C19H22N6S/c1-19(2,3)25-14-7-6-13(14)23-17-8-9-20-18(24-17)22-12-4-5-15-16(10-12)26-11-21-15/h4-5,8-11,25H,6-7H2,1-3H3,(H2,20,22,23,24)
InChIKeyRHGKBHGKFROZNI-UHFFFAOYSA-N
MW366.49 g/mol
LogP4.64
Rot. Bonds5

About 2-N-(1,3-benzothiazol-6-yl)-4-N-[2-(tert-butylamino)cyclobuten-1-yl]pyrimidine-2,4-diamine

2-N-(1,3-benzothiazol-6-yl)-4-N-[2-(tert-butylamino)cyclobuten-1-yl]pyrimidine-2,4-diamine (PubChem CID 141190047) has the molecular formula C19H22N6S and a molecular weight of 366.49 g/mol. Its IUPAC name is 2-N-(1,3-benzothiazol-6-yl)-4-N-[2-(tert-butylamino)cyclobuten-1-yl]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,3-benzothiazol-6-yl)-4-N-[2-(tert-butylamino)cyclobuten-1-yl]pyrimidine-2,4-diamine
PubChem CID141190047
Molecular FormulaC19H22N6S
Molecular Weight366.49 g/mol
Exact Mass366.16
IUPAC Name2-N-(1,3-benzothiazol-6-yl)-4-N-[2-(tert-butylamino)cyclobuten-1-yl]pyrimidine-2,4-diamine
SMILESCC(C)(C)NC1=C(Nc2ccnc(Nc3ccc4ncsc4c3)n2)CC1
InChIInChI=1S/C19H22N6S/c1-19(2,3)25-14-7-6-13(14)23-17-8-9-20-18(24-17)22-12-4-5-15-16(10-12)26-11-21-15/h4-5,8-11,25H,6-7H2,1-3H3,(H2,20,22,23,24)
InChIKeyRHGKBHGKFROZNI-UHFFFAOYSA-N
XLogP4.64
TPSA74.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.49
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1,3-benzothiazol-6-yl)-4-N-[2-(tert-butylamino)cyclobuten-1-yl]pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1,3-benzothiazol-6-yl)-4-N-[2-(tert-butylamino)cyclobuten-1-yl]pyrimidine-2,4-diamine (CID 141190047) is 2-N-(1,3-benzothiazol-6-yl)-4-N-[2-(tert-butylamino)cyclobuten-1-yl]pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1,3-benzothiazol-6-yl)-4-N-[2-(tert-butylamino)cyclobuten-1-yl]pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1,3-benzothiazol-6-yl)-4-N-[2-(tert-butylamino)cyclobuten-1-yl]pyrimidine-2,4-diamine is CC(C)(C)NC1=C(Nc2ccnc(Nc3ccc4ncsc4c3)n2)CC1.
What is the InChIKey of 2-N-(1,3-benzothiazol-6-yl)-4-N-[2-(tert-butylamino)cyclobuten-1-yl]pyrimidine-2,4-diamine?
The InChIKey is RHGKBHGKFROZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N6S/c1-19(2,3)25-14-7-6-13(14)23-17-8-9-20-18(24-17)22-12-4-5-15-16(10-12)26-11-21-15/h4-5,8-11,25H,6-7H2,1-3H3,(H2,20,22,23,24).
What are the key properties of 2-N-(1,3-benzothiazol-6-yl)-4-N-[2-(tert-butylamino)cyclobuten-1-yl]pyrimidine-2,4-diamine?
2-N-(1,3-benzothiazol-6-yl)-4-N-[2-(tert-butylamino)cyclobuten-1-yl]pyrimidine-2,4-diamine has a molecular weight of 366.49 g/mol, XLogP of 4.64, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,3-benzothiazol-6-yl)-4-N-[2-(tert-butylamino)cyclobuten-1-yl]pyrimidine-2,4-diamine is sourced from PubChem (CID 141190047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).