2-butyl-4-N-methyl-4-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-4,5-diamine

C23H26N8 — CID 19791924

IUPAC2-butyl-4-N-methyl-4-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-4,5-diamine
SMILESCCCCc1ncc(N)c(N(C)Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C23H26N8/c1-3-4-9-21-25-14-20(24)23(26-21)31(2)15-16-10-12-17(13-11-16)18-7-5-6-8-19(18)22-27-29-30-28-22/h5-8,10-14H,3-4,9,15,24H2,1-2H3,(H,27,28,29,30)
InChIKeyVRNKLDVAMIUPLS-UHFFFAOYSA-N
MW414.52 g/mol
LogP3.88
Rot. Bonds8

About 2-butyl-4-N-methyl-4-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-4,5-diamine

2-butyl-4-N-methyl-4-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-4,5-diamine (PubChem CID 19791924) has the molecular formula C23H26N8 and a molecular weight of 414.52 g/mol. Its IUPAC name is 2-butyl-4-N-methyl-4-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-4,5-diamine.

Molecular Properties

Compound Name2-butyl-4-N-methyl-4-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-4,5-diamine
PubChem CID19791924
Molecular FormulaC23H26N8
Molecular Weight414.52 g/mol
Exact Mass414.23
IUPAC Name2-butyl-4-N-methyl-4-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-4,5-diamine
SMILESCCCCc1ncc(N)c(N(C)Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1
InChIInChI=1S/C23H26N8/c1-3-4-9-21-25-14-20(24)23(26-21)31(2)15-16-10-12-17(13-11-16)18-7-5-6-8-19(18)22-27-29-30-28-22/h5-8,10-14H,3-4,9,15,24H2,1-2H3,(H,27,28,29,30)
InChIKeyVRNKLDVAMIUPLS-UHFFFAOYSA-N
XLogP3.88
TPSA109.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.52
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

[2-butyl-4-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methylamino]pyrimidin-5-yl]methanol
CID 15657933
2-[4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-ethylpyrimidin-5-yl]acetic acid
CID 19791728
5-[2-[4-[(2-tert-butyl-5-pentyl-1,2,4-triazol-3-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19750672
N-propyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-2-amine
CID 15658030
ethyl 2-butyl-4-[methyl-[[4-[2-(2-trityltetrazol-5-yl)phenyl]phenyl]methyl]amino]pyrimidine-5-carboxylate
CID 10259262
5-[2-(4-decylphenyl)phenyl]-2H-tetrazole;[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methanol
CID 67613787
N-butyl-2-methyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidin-4-amine
CID 19792003
4-[5-butyl-1-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-1,2,4-triazol-3-yl]butan-1-amine
CID 10455383
5-[2-[4-[(2-butyl-4,5-dichloroimidazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 46781136
ethyl 4-[butyl-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]amino]-2-methylpyrimidine-5-carboxylate
CID 10254184
5-[2-[4-[(3,5-dipentyl-1,2,4-triazol-1-yl)methyl]phenyl]phenyl]-2H-tetrazole
CID 19903608
N-butyl-2-methyl-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-[1,3]oxazolo[5,4-d]pyrimidin-7-amine
CID 67874673

Frequently Asked Questions

What is the IUPAC name of 2-butyl-4-N-methyl-4-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-4,5-diamine?
The IUPAC name of 2-butyl-4-N-methyl-4-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-4,5-diamine (CID 19791924) is 2-butyl-4-N-methyl-4-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-4,5-diamine.
What is the SMILES notation for 2-butyl-4-N-methyl-4-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-4,5-diamine?
The canonical SMILES for 2-butyl-4-N-methyl-4-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-4,5-diamine is CCCCc1ncc(N)c(N(C)Cc2ccc(-c3ccccc3-c3nn[nH]n3)cc2)n1.
What is the InChIKey of 2-butyl-4-N-methyl-4-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-4,5-diamine?
The InChIKey is VRNKLDVAMIUPLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N8/c1-3-4-9-21-25-14-20(24)23(26-21)31(2)15-16-10-12-17(13-11-16)18-7-5-6-8-19(18)22-27-29-30-28-22/h5-8,10-14H,3-4,9,15,24H2,1-2H3,(H,27,28,29,30).
What are the key properties of 2-butyl-4-N-methyl-4-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-4,5-diamine?
2-butyl-4-N-methyl-4-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-4,5-diamine has a molecular weight of 414.52 g/mol, XLogP of 3.88, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butyl-4-N-methyl-4-N-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]pyrimidine-4,5-diamine is sourced from PubChem (CID 19791924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).