4-N-butyl-5-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine

C14H18N6S — CID 118334964

IUPAC4-N-butyl-5-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc2ccn(Cc3nccs3)c12
InChIInChI=1S/C14H18N6S/c1-2-3-5-17-13-12-10(18-14(15)19-13)4-7-20(12)9-11-16-6-8-21-11/h4,6-8H,2-3,5,9H2,1H3,(H3,15,17,18,19)
InChIKeyUFKYDGDJFQKPTF-UHFFFAOYSA-N
MW302.41 g/mol
LogP2.73
Rot. Bonds6

About 4-N-butyl-5-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine

4-N-butyl-5-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine (PubChem CID 118334964) has the molecular formula C14H18N6S and a molecular weight of 302.41 g/mol. Its IUPAC name is 4-N-butyl-5-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-5-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
PubChem CID118334964
Molecular FormulaC14H18N6S
Molecular Weight302.41 g/mol
Exact Mass302.13
IUPAC Name4-N-butyl-5-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc2ccn(Cc3nccs3)c12
InChIInChI=1S/C14H18N6S/c1-2-3-5-17-13-12-10(18-14(15)19-13)4-7-20(12)9-11-16-6-8-21-11/h4,6-8H,2-3,5,9H2,1H3,(H3,15,17,18,19)
InChIKeyUFKYDGDJFQKPTF-UHFFFAOYSA-N
XLogP2.73
TPSA81.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.41
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-5-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-5-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine (CID 118334964) is 4-N-butyl-5-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-5-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-5-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine is CCCCNc1nc(N)nc2ccn(Cc3nccs3)c12.
What is the InChIKey of 4-N-butyl-5-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is UFKYDGDJFQKPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N6S/c1-2-3-5-17-13-12-10(18-14(15)19-13)4-7-20(12)9-11-16-6-8-21-11/h4,6-8H,2-3,5,9H2,1H3,(H3,15,17,18,19).
What are the key properties of 4-N-butyl-5-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine?
4-N-butyl-5-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 302.41 g/mol, XLogP of 2.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-5-(1,3-thiazol-2-ylmethyl)pyrrolo[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 118334964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).