5-methyl-2-N,4-N-bis(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrimidine-2,4-diamine

C21H30N10 — CID 133382843

IUPAC5-methyl-2-N,4-N-bis(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrimidine-2,4-diamine
SMILESCc1cnc(NCc2nnc3n2CCCCC3)nc1NCc1nnc2n1CCCCC2
InChIInChI=1S/C21H30N10/c1-15-12-23-21(24-14-19-29-27-17-9-5-3-7-11-31(17)19)25-20(15)22-13-18-28-26-16-8-4-2-6-10-30(16)18/h12H,2-11,13-14H2,1H3,(H2,22,23,24,25)
InChIKeyKEGZGLRMMYUENO-UHFFFAOYSA-N
MW422.54 g/mol
LogP2.65
Rot. Bonds6

About 5-methyl-2-N,4-N-bis(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrimidine-2,4-diamine

5-methyl-2-N,4-N-bis(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrimidine-2,4-diamine (PubChem CID 133382843) has the molecular formula C21H30N10 and a molecular weight of 422.54 g/mol. Its IUPAC name is 5-methyl-2-N,4-N-bis(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-methyl-2-N,4-N-bis(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrimidine-2,4-diamine
PubChem CID133382843
Molecular FormulaC21H30N10
Molecular Weight422.54 g/mol
Exact Mass422.27
IUPAC Name5-methyl-2-N,4-N-bis(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrimidine-2,4-diamine
SMILESCc1cnc(NCc2nnc3n2CCCCC3)nc1NCc1nnc2n1CCCCC2
InChIInChI=1S/C21H30N10/c1-15-12-23-21(24-14-19-29-27-17-9-5-3-7-11-31(17)19)25-20(15)22-13-18-28-26-16-8-4-2-6-10-30(16)18/h12H,2-11,13-14H2,1H3,(H2,22,23,24,25)
InChIKeyKEGZGLRMMYUENO-UHFFFAOYSA-N
XLogP2.65
TPSA111.26 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.54
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 5-methyl-2-N,4-N-bis(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrimidine-2,4-diamine with MolForge

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Related Compounds

5,6-dimethyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyridazin-3-amine
CID 133488550
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4,5,6-trimethylpyrimidin-2-amine
CID 162628903
2-chloro-6-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)aniline
CID 107077638
6-tert-butylsulfonyl-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyridin-3-amine
CID 133382902
5-bromo-2-methyl-N-(5,6,7,8-tetrahydro-[1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)aniline
CID 107077205
4-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrido[2,3-d]pyrimidine-4,7-diamine
CID 133407819
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-8-thia-4,6-diazatricyclo[7.5.0.02,7]tetradeca-1(9),2,4,6-tetraen-3-amine
CID 17472916
4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethylamino)phenol
CID 54924444
3,5-dimethoxy-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7523872
4-[(2S)-butan-2-yl]-N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)aniline
CID 7523875
N-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)cyclopentanamine
CID 60664034
N-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-4-methylaniline
CID 54920883

Frequently Asked Questions

What is the IUPAC name of 5-methyl-2-N,4-N-bis(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrimidine-2,4-diamine?
The IUPAC name of 5-methyl-2-N,4-N-bis(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrimidine-2,4-diamine (CID 133382843) is 5-methyl-2-N,4-N-bis(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 5-methyl-2-N,4-N-bis(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 5-methyl-2-N,4-N-bis(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrimidine-2,4-diamine is Cc1cnc(NCc2nnc3n2CCCCC3)nc1NCc1nnc2n1CCCCC2.
What is the InChIKey of 5-methyl-2-N,4-N-bis(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrimidine-2,4-diamine?
The InChIKey is KEGZGLRMMYUENO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N10/c1-15-12-23-21(24-14-19-29-27-17-9-5-3-7-11-31(17)19)25-20(15)22-13-18-28-26-16-8-4-2-6-10-30(16)18/h12H,2-11,13-14H2,1H3,(H2,22,23,24,25).
What are the key properties of 5-methyl-2-N,4-N-bis(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrimidine-2,4-diamine?
5-methyl-2-N,4-N-bis(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrimidine-2,4-diamine has a molecular weight of 422.54 g/mol, XLogP of 2.65, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-2-N,4-N-bis(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-ylmethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 133382843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).