4-[amino-[(1-methyltetrazol-5-yl)methyl]amino]-2-tert-butyl-6-chloropyrimidin-5-amine

C11H18ClN9 — CID 170444759

IUPAC4-[amino-[(1-methyltetrazol-5-yl)methyl]amino]-2-tert-butyl-6-chloropyrimidin-5-amine
SMILESCn1nnnc1CN(N)c1nc(C(C)(C)C)nc(Cl)c1N
InChIInChI=1S/C11H18ClN9/c1-11(2,3)10-15-8(12)7(13)9(16-10)21(14)5-6-17-18-19-20(6)4/h5,13-14H2,1-4H3
InChIKeyDVRUTWOYVMHEAS-UHFFFAOYSA-N
MW311.78 g/mol
LogP0.41
Rot. Bonds3

About 4-[amino-[(1-methyltetrazol-5-yl)methyl]amino]-2-tert-butyl-6-chloropyrimidin-5-amine

4-[amino-[(1-methyltetrazol-5-yl)methyl]amino]-2-tert-butyl-6-chloropyrimidin-5-amine (PubChem CID 170444759) has the molecular formula C11H18ClN9 and a molecular weight of 311.78 g/mol. Its IUPAC name is 4-[amino-[(1-methyltetrazol-5-yl)methyl]amino]-2-tert-butyl-6-chloropyrimidin-5-amine.

Molecular Properties

Compound Name4-[amino-[(1-methyltetrazol-5-yl)methyl]amino]-2-tert-butyl-6-chloropyrimidin-5-amine
PubChem CID170444759
Molecular FormulaC11H18ClN9
Molecular Weight311.78 g/mol
Exact Mass311.14
IUPAC Name4-[amino-[(1-methyltetrazol-5-yl)methyl]amino]-2-tert-butyl-6-chloropyrimidin-5-amine
SMILESCn1nnnc1CN(N)c1nc(C(C)(C)C)nc(Cl)c1N
InChIInChI=1S/C11H18ClN9/c1-11(2,3)10-15-8(12)7(13)9(16-10)21(14)5-6-17-18-19-20(6)4/h5,13-14H2,1-4H3
InChIKeyDVRUTWOYVMHEAS-UHFFFAOYSA-N
XLogP0.41
TPSA124.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.78
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[amino-[(1-methyltetrazol-5-yl)methyl]amino]-2-tert-butyl-6-chloropyrimidin-5-amine?
The IUPAC name of 4-[amino-[(1-methyltetrazol-5-yl)methyl]amino]-2-tert-butyl-6-chloropyrimidin-5-amine (CID 170444759) is 4-[amino-[(1-methyltetrazol-5-yl)methyl]amino]-2-tert-butyl-6-chloropyrimidin-5-amine.
What is the SMILES notation for 4-[amino-[(1-methyltetrazol-5-yl)methyl]amino]-2-tert-butyl-6-chloropyrimidin-5-amine?
The canonical SMILES for 4-[amino-[(1-methyltetrazol-5-yl)methyl]amino]-2-tert-butyl-6-chloropyrimidin-5-amine is Cn1nnnc1CN(N)c1nc(C(C)(C)C)nc(Cl)c1N.
What is the InChIKey of 4-[amino-[(1-methyltetrazol-5-yl)methyl]amino]-2-tert-butyl-6-chloropyrimidin-5-amine?
The InChIKey is DVRUTWOYVMHEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClN9/c1-11(2,3)10-15-8(12)7(13)9(16-10)21(14)5-6-17-18-19-20(6)4/h5,13-14H2,1-4H3.
What are the key properties of 4-[amino-[(1-methyltetrazol-5-yl)methyl]amino]-2-tert-butyl-6-chloropyrimidin-5-amine?
4-[amino-[(1-methyltetrazol-5-yl)methyl]amino]-2-tert-butyl-6-chloropyrimidin-5-amine has a molecular weight of 311.78 g/mol, XLogP of 0.41, 3 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-[(1-methyltetrazol-5-yl)methyl]amino]-2-tert-butyl-6-chloropyrimidin-5-amine is sourced from PubChem (CID 170444759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).