6-cyclopropyl-N-ethyl-5-iodo-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine

C14H22IN5 — CID 66302169

IUPAC6-cyclopropyl-N-ethyl-5-iodo-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
SMILESCCNc1nc(N2CCN(C)CC2)nc(C2CC2)c1I
InChIInChI=1S/C14H22IN5/c1-3-16-13-11(15)12(10-4-5-10)17-14(18-13)20-8-6-19(2)7-9-20/h10H,3-9H2,1-2H3,(H,16,17,18)
InChIKeyBQDYZONTLAQXNN-UHFFFAOYSA-N
MW387.27 g/mol
LogP2.14
Rot. Bonds4

About 6-cyclopropyl-N-ethyl-5-iodo-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine

6-cyclopropyl-N-ethyl-5-iodo-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine (PubChem CID 66302169) has the molecular formula C14H22IN5 and a molecular weight of 387.27 g/mol. Its IUPAC name is 6-cyclopropyl-N-ethyl-5-iodo-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-cyclopropyl-N-ethyl-5-iodo-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
PubChem CID66302169
Molecular FormulaC14H22IN5
Molecular Weight387.27 g/mol
Exact Mass387.09
IUPAC Name6-cyclopropyl-N-ethyl-5-iodo-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine
SMILESCCNc1nc(N2CCN(C)CC2)nc(C2CC2)c1I
InChIInChI=1S/C14H22IN5/c1-3-16-13-11(15)12(10-4-5-10)17-14(18-13)20-8-6-19(2)7-9-20/h10H,3-9H2,1-2H3,(H,16,17,18)
InChIKeyBQDYZONTLAQXNN-UHFFFAOYSA-N
XLogP2.14
TPSA44.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.27
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-cyclopropyl-N-ethyl-5-iodo-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
The IUPAC name of 6-cyclopropyl-N-ethyl-5-iodo-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine (CID 66302169) is 6-cyclopropyl-N-ethyl-5-iodo-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine.
What is the SMILES notation for 6-cyclopropyl-N-ethyl-5-iodo-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
The canonical SMILES for 6-cyclopropyl-N-ethyl-5-iodo-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine is CCNc1nc(N2CCN(C)CC2)nc(C2CC2)c1I.
What is the InChIKey of 6-cyclopropyl-N-ethyl-5-iodo-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
The InChIKey is BQDYZONTLAQXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22IN5/c1-3-16-13-11(15)12(10-4-5-10)17-14(18-13)20-8-6-19(2)7-9-20/h10H,3-9H2,1-2H3,(H,16,17,18).
What are the key properties of 6-cyclopropyl-N-ethyl-5-iodo-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine?
6-cyclopropyl-N-ethyl-5-iodo-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine has a molecular weight of 387.27 g/mol, XLogP of 2.14, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-cyclopropyl-N-ethyl-5-iodo-2-(4-methylpiperazin-1-yl)pyrimidin-4-amine is sourced from PubChem (CID 66302169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).