1-(4-methyl-6-propan-2-ylpyrimidin-2-yl)-1,4-diazepane

C13H22N4 — CID 55204902

IUPAC1-(4-methyl-6-propan-2-ylpyrimidin-2-yl)-1,4-diazepane
SMILESCc1cc(C(C)C)nc(N2CCCNCC2)n1
InChIInChI=1S/C13H22N4/c1-10(2)12-9-11(3)15-13(16-12)17-7-4-5-14-6-8-17/h9-10,14H,4-8H2,1-3H3
InChIKeyFBQLBVXMJMQQDD-UHFFFAOYSA-N
MW234.35 g/mol
LogP1.71
Rot. Bonds2

About 1-(4-methyl-6-propan-2-ylpyrimidin-2-yl)-1,4-diazepane

1-(4-methyl-6-propan-2-ylpyrimidin-2-yl)-1,4-diazepane (PubChem CID 55204902) has the molecular formula C13H22N4 and a molecular weight of 234.35 g/mol. Its IUPAC name is 1-(4-methyl-6-propan-2-ylpyrimidin-2-yl)-1,4-diazepane.

Molecular Properties

Compound Name1-(4-methyl-6-propan-2-ylpyrimidin-2-yl)-1,4-diazepane
PubChem CID55204902
Molecular FormulaC13H22N4
Molecular Weight234.35 g/mol
Exact Mass234.18
IUPAC Name1-(4-methyl-6-propan-2-ylpyrimidin-2-yl)-1,4-diazepane
SMILESCc1cc(C(C)C)nc(N2CCCNCC2)n1
InChIInChI=1S/C13H22N4/c1-10(2)12-9-11(3)15-13(16-12)17-7-4-5-14-6-8-17/h9-10,14H,4-8H2,1-3H3
InChIKeyFBQLBVXMJMQQDD-UHFFFAOYSA-N
XLogP1.71
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.35
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-Cyclopropyl-6-methyl-2-pyrimidinamine
CID 13672658
Jnj-39758979
CID 24994634
4-Cyclopentyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 24797604
4-Cyclopentyl-6-(piperazin-1-yl)-pyrimidin-2-ylamine
CID 24798144
4-cyclopentyl-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine
CID 24994542
4-cyclobutyl-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine
CID 53257796
4-[(3R)-3-aminopyrrolidin-1-yl]-6-cyclopentylpyrimidin-2-amine
CID 59777338
4-cyclohexyl-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine
CID 59777341
4-t-Butyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-ylamine
CID 24797775
4-(3-Amino-azetidin-1-yl)-6-cyclopentyl-pyrimidin-2-ylamine
CID 24797956
4-butyl-6-[(3R)-3-(methylamino)pyrrolidin-1-yl]pyrimidin-2-amine
CID 24992077
4-[(3R)-3-aminopiperidin-1-yl]-6-cyclopentylpyrimidin-2-amine
CID 24994630

Frequently Asked Questions

What is the IUPAC name of 1-(4-methyl-6-propan-2-ylpyrimidin-2-yl)-1,4-diazepane?
The IUPAC name of 1-(4-methyl-6-propan-2-ylpyrimidin-2-yl)-1,4-diazepane (CID 55204902) is 1-(4-methyl-6-propan-2-ylpyrimidin-2-yl)-1,4-diazepane.
What is the SMILES notation for 1-(4-methyl-6-propan-2-ylpyrimidin-2-yl)-1,4-diazepane?
The canonical SMILES for 1-(4-methyl-6-propan-2-ylpyrimidin-2-yl)-1,4-diazepane is Cc1cc(C(C)C)nc(N2CCCNCC2)n1.
What is the InChIKey of 1-(4-methyl-6-propan-2-ylpyrimidin-2-yl)-1,4-diazepane?
The InChIKey is FBQLBVXMJMQQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N4/c1-10(2)12-9-11(3)15-13(16-12)17-7-4-5-14-6-8-17/h9-10,14H,4-8H2,1-3H3.
What are the key properties of 1-(4-methyl-6-propan-2-ylpyrimidin-2-yl)-1,4-diazepane?
1-(4-methyl-6-propan-2-ylpyrimidin-2-yl)-1,4-diazepane has a molecular weight of 234.35 g/mol, XLogP of 1.71, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methyl-6-propan-2-ylpyrimidin-2-yl)-1,4-diazepane is sourced from PubChem (CID 55204902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).