1-(2-methylpropyl)-4-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]-1,4-diazepane

C19H30N6 — CID 46984674

IUPAC1-(2-methylpropyl)-4-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]-1,4-diazepane
SMILESCc1nn(C)c(C)c1-c1ccnc(N2CCCN(CC(C)C)CC2)n1
InChIInChI=1S/C19H30N6/c1-14(2)13-24-9-6-10-25(12-11-24)19-20-8-7-17(21-19)18-15(3)22-23(5)16(18)4/h7-8,14H,6,9-13H2,1-5H3
InChIKeyUPNYKYBBDUIXAR-UHFFFAOYSA-N
MW342.49 g/mol
LogP2.66
Rot. Bonds4

About 1-(2-methylpropyl)-4-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]-1,4-diazepane

1-(2-methylpropyl)-4-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]-1,4-diazepane (PubChem CID 46984674) has the molecular formula C19H30N6 and a molecular weight of 342.49 g/mol. Its IUPAC name is 1-(2-methylpropyl)-4-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]-1,4-diazepane.

Molecular Properties

Compound Name1-(2-methylpropyl)-4-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]-1,4-diazepane
PubChem CID46984674
Molecular FormulaC19H30N6
Molecular Weight342.49 g/mol
Exact Mass342.25
IUPAC Name1-(2-methylpropyl)-4-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]-1,4-diazepane
SMILESCc1nn(C)c(C)c1-c1ccnc(N2CCCN(CC(C)C)CC2)n1
InChIInChI=1S/C19H30N6/c1-14(2)13-24-9-6-10-25(12-11-24)19-20-8-7-17(21-19)18-15(3)22-23(5)16(18)4/h7-8,14H,6,9-13H2,1-5H3
InChIKeyUPNYKYBBDUIXAR-UHFFFAOYSA-N
XLogP2.66
TPSA50.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpropyl)-4-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]-1,4-diazepane?
The IUPAC name of 1-(2-methylpropyl)-4-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]-1,4-diazepane (CID 46984674) is 1-(2-methylpropyl)-4-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]-1,4-diazepane.
What is the SMILES notation for 1-(2-methylpropyl)-4-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]-1,4-diazepane?
The canonical SMILES for 1-(2-methylpropyl)-4-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]-1,4-diazepane is Cc1nn(C)c(C)c1-c1ccnc(N2CCCN(CC(C)C)CC2)n1.
What is the InChIKey of 1-(2-methylpropyl)-4-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]-1,4-diazepane?
The InChIKey is UPNYKYBBDUIXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30N6/c1-14(2)13-24-9-6-10-25(12-11-24)19-20-8-7-17(21-19)18-15(3)22-23(5)16(18)4/h7-8,14H,6,9-13H2,1-5H3.
What are the key properties of 1-(2-methylpropyl)-4-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]-1,4-diazepane?
1-(2-methylpropyl)-4-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]-1,4-diazepane has a molecular weight of 342.49 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpropyl)-4-[4-(1,3,5-trimethylpyrazol-4-yl)pyrimidin-2-yl]-1,4-diazepane is sourced from PubChem (CID 46984674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).