1,4-bis(4,6-dimethylpyrimidin-2-yl)-1,4-diazepane

C17H24N6 — CID 99786904

IUPAC1,4-bis(4,6-dimethylpyrimidin-2-yl)-1,4-diazepane
SMILESCc1cc(C)nc(N2CCCN(c3nc(C)cc(C)n3)CC2)n1
InChIInChI=1S/C17H24N6/c1-12-10-13(2)19-16(18-12)22-6-5-7-23(9-8-22)17-20-14(3)11-15(4)21-17/h10-11H,5-9H2,1-4H3
InChIKeyYXTBXUCUTQPJKC-UHFFFAOYSA-N
MW312.42 g/mol
LogP2.22
Rot. Bonds2

About 1,4-bis(4,6-dimethylpyrimidin-2-yl)-1,4-diazepane

1,4-bis(4,6-dimethylpyrimidin-2-yl)-1,4-diazepane (PubChem CID 99786904) has the molecular formula C17H24N6 and a molecular weight of 312.42 g/mol. Its IUPAC name is 1,4-bis(4,6-dimethylpyrimidin-2-yl)-1,4-diazepane.

Molecular Properties

Compound Name1,4-bis(4,6-dimethylpyrimidin-2-yl)-1,4-diazepane
PubChem CID99786904
Molecular FormulaC17H24N6
Molecular Weight312.42 g/mol
Exact Mass312.21
IUPAC Name1,4-bis(4,6-dimethylpyrimidin-2-yl)-1,4-diazepane
SMILESCc1cc(C)nc(N2CCCN(c3nc(C)cc(C)n3)CC2)n1
InChIInChI=1S/C17H24N6/c1-12-10-13(2)19-16(18-12)22-6-5-7-23(9-8-22)17-20-14(3)11-15(4)21-17/h10-11H,5-9H2,1-4H3
InChIKeyYXTBXUCUTQPJKC-UHFFFAOYSA-N
XLogP2.22
TPSA58.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.42
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

bis[4-(4,6-dimethylpyrimidin-2-yl)piperazin-1-yl]methanone
CID 150598584
4,6-dimethyl-2-(4-methylpiperidin-1-yl)pyrimidine
CID 78845238
4-ethynyl-6-methyl-2-pyrrolidin-1-ylpyrimidine
CID 169266668
1-(4,6-dimethylpyrimidin-2-yl)-4-[(4-fluorophenyl)methyl]-1,4-diazepane
CID 78845397
4-(chloromethyl)-6-methyl-2-pyrrolidin-1-ylpyrimidine
CID 62745550
[2-(azocan-1-yl)-6-methylpyrimidin-4-yl]methanamine
CID 107541533
2-[4-(2-chlorophenyl)piperazin-1-yl]-4,6-dimethylpyrimidine
CID 36723487
2-(3-chloropiperidin-1-yl)-4,6-dimethylpyrimidine
CID 63391936
4-(2,5-dihydropyrrol-1-yl)-6-methyl-2-piperidin-1-ylpyrimidine
CID 134700618
2-(3-bromopiperidin-1-yl)-4,6-dimethylpyrimidine
CID 80673034
1-[4-(4-methyl-6-pyrrolidin-1-ylpyrimidin-2-yl)piperazin-1-yl]ethanone
CID 40829090
2-(azetidin-1-yl)-4-methyl-6-octylpyrimidine
CID 145141912

Frequently Asked Questions

What is the IUPAC name of 1,4-bis(4,6-dimethylpyrimidin-2-yl)-1,4-diazepane?
The IUPAC name of 1,4-bis(4,6-dimethylpyrimidin-2-yl)-1,4-diazepane (CID 99786904) is 1,4-bis(4,6-dimethylpyrimidin-2-yl)-1,4-diazepane.
What is the SMILES notation for 1,4-bis(4,6-dimethylpyrimidin-2-yl)-1,4-diazepane?
The canonical SMILES for 1,4-bis(4,6-dimethylpyrimidin-2-yl)-1,4-diazepane is Cc1cc(C)nc(N2CCCN(c3nc(C)cc(C)n3)CC2)n1.
What is the InChIKey of 1,4-bis(4,6-dimethylpyrimidin-2-yl)-1,4-diazepane?
The InChIKey is YXTBXUCUTQPJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6/c1-12-10-13(2)19-16(18-12)22-6-5-7-23(9-8-22)17-20-14(3)11-15(4)21-17/h10-11H,5-9H2,1-4H3.
What are the key properties of 1,4-bis(4,6-dimethylpyrimidin-2-yl)-1,4-diazepane?
1,4-bis(4,6-dimethylpyrimidin-2-yl)-1,4-diazepane has a molecular weight of 312.42 g/mol, XLogP of 2.22, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,4-bis(4,6-dimethylpyrimidin-2-yl)-1,4-diazepane is sourced from PubChem (CID 99786904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).