4-N-butyl-5-[[2-methoxy-5-[2-(2H-tetrazol-5-yl)propan-2-yl]phenyl]methyl]-6-methylpyrimidine-2,4-diamine

C21H30N8O — CID 134562866

IUPAC4-N-butyl-5-[[2-methoxy-5-[2-(2H-tetrazol-5-yl)propan-2-yl]phenyl]methyl]-6-methylpyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc(C)c1Cc1cc(C(C)(C)c2nn[nH]n2)ccc1OC
InChIInChI=1S/C21H30N8O/c1-6-7-10-23-18-16(13(2)24-20(22)25-18)12-14-11-15(8-9-17(14)30-5)21(3,4)19-26-28-29-27-19/h8-9,11H,6-7,10,12H2,1-5H3,(H3,22,23,24,25)(H,26,27,28,29)
InChIKeyRORFXKLXNHUCQQ-UHFFFAOYSA-N
MW410.53 g/mol
LogP3.02
Rot. Bonds9

About 4-N-butyl-5-[[2-methoxy-5-[2-(2H-tetrazol-5-yl)propan-2-yl]phenyl]methyl]-6-methylpyrimidine-2,4-diamine

4-N-butyl-5-[[2-methoxy-5-[2-(2H-tetrazol-5-yl)propan-2-yl]phenyl]methyl]-6-methylpyrimidine-2,4-diamine (PubChem CID 134562866) has the molecular formula C21H30N8O and a molecular weight of 410.53 g/mol. Its IUPAC name is 4-N-butyl-5-[[2-methoxy-5-[2-(2H-tetrazol-5-yl)propan-2-yl]phenyl]methyl]-6-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-butyl-5-[[2-methoxy-5-[2-(2H-tetrazol-5-yl)propan-2-yl]phenyl]methyl]-6-methylpyrimidine-2,4-diamine
PubChem CID134562866
Molecular FormulaC21H30N8O
Molecular Weight410.53 g/mol
Exact Mass410.25
IUPAC Name4-N-butyl-5-[[2-methoxy-5-[2-(2H-tetrazol-5-yl)propan-2-yl]phenyl]methyl]-6-methylpyrimidine-2,4-diamine
SMILESCCCCNc1nc(N)nc(C)c1Cc1cc(C(C)(C)c2nn[nH]n2)ccc1OC
InChIInChI=1S/C21H30N8O/c1-6-7-10-23-18-16(13(2)24-20(22)25-18)12-14-11-15(8-9-17(14)30-5)21(3,4)19-26-28-29-27-19/h8-9,11H,6-7,10,12H2,1-5H3,(H3,22,23,24,25)(H,26,27,28,29)
InChIKeyRORFXKLXNHUCQQ-UHFFFAOYSA-N
XLogP3.02
TPSA127.52 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.53
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-[[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]methyl]-4-methoxyphenyl]-2-methylpropanoic acid
CID 146938923
4-N-butyl-5-[[5-(isocyanomethyl)-2-methoxyphenyl]methyl]-6-methylpyrimidine-2,4-diamine;4-N-butyl-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidine-2,4-diamine
CID 158928527
[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]-methyl-oxophosphanium
CID 134572360
[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxyphenyl]methoxy-hydroxy-oxophosphanium
CID 175327895
2-[[3-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-4-methoxybenzoyl]amino]ethanesulfonic acid
CID 134562768
5-[2-[3-(2,2-dimethylpropyl)-4-methoxyphenyl]propan-2-yl]-2H-tetrazole
CID 134572299
5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methyl-4-N-pentan-2-ylpyrimidine-2,4-diamine
CID 134562896
4-N-(1-methoxyheptan-3-yl)-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidine-2,4-diamine
CID 146182627
(3S)-3-[[2-amino-5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methylpyrimidin-4-yl]amino]heptan-1-ol
CID 134562902
2-[[2-amino-5-[[2-methoxy-5-[2-(2H-tetrazol-5-yl)propan-2-yl]phenyl]methyl]pyrrolo[3,2-d]pyrimidin-4-yl]amino]hexan-1-ol
CID 118484689
5-[[2-methoxy-5-(2H-tetrazol-5-ylmethyl)phenyl]methyl]-6-methyl-4-N-[(3S)-1-methylsulfanylheptan-3-yl]pyrimidine-2,4-diamine
CID 134562801
3-hydroxypropyl 2-[4-[[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]methyl]-3-methoxyphenyl]acetate
CID 42613817

Frequently Asked Questions

What is the IUPAC name of 4-N-butyl-5-[[2-methoxy-5-[2-(2H-tetrazol-5-yl)propan-2-yl]phenyl]methyl]-6-methylpyrimidine-2,4-diamine?
The IUPAC name of 4-N-butyl-5-[[2-methoxy-5-[2-(2H-tetrazol-5-yl)propan-2-yl]phenyl]methyl]-6-methylpyrimidine-2,4-diamine (CID 134562866) is 4-N-butyl-5-[[2-methoxy-5-[2-(2H-tetrazol-5-yl)propan-2-yl]phenyl]methyl]-6-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-butyl-5-[[2-methoxy-5-[2-(2H-tetrazol-5-yl)propan-2-yl]phenyl]methyl]-6-methylpyrimidine-2,4-diamine?
The canonical SMILES for 4-N-butyl-5-[[2-methoxy-5-[2-(2H-tetrazol-5-yl)propan-2-yl]phenyl]methyl]-6-methylpyrimidine-2,4-diamine is CCCCNc1nc(N)nc(C)c1Cc1cc(C(C)(C)c2nn[nH]n2)ccc1OC.
What is the InChIKey of 4-N-butyl-5-[[2-methoxy-5-[2-(2H-tetrazol-5-yl)propan-2-yl]phenyl]methyl]-6-methylpyrimidine-2,4-diamine?
The InChIKey is RORFXKLXNHUCQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N8O/c1-6-7-10-23-18-16(13(2)24-20(22)25-18)12-14-11-15(8-9-17(14)30-5)21(3,4)19-26-28-29-27-19/h8-9,11H,6-7,10,12H2,1-5H3,(H3,22,23,24,25)(H,26,27,28,29).
What are the key properties of 4-N-butyl-5-[[2-methoxy-5-[2-(2H-tetrazol-5-yl)propan-2-yl]phenyl]methyl]-6-methylpyrimidine-2,4-diamine?
4-N-butyl-5-[[2-methoxy-5-[2-(2H-tetrazol-5-yl)propan-2-yl]phenyl]methyl]-6-methylpyrimidine-2,4-diamine has a molecular weight of 410.53 g/mol, XLogP of 3.02, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-butyl-5-[[2-methoxy-5-[2-(2H-tetrazol-5-yl)propan-2-yl]phenyl]methyl]-6-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 134562866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).