2-tert-butyl-4-N-[4-[methyl(propan-2-yl)amino]butyl]pyrimidine-4,6-diamine

C16H31N5 — CID 80967129

IUPAC2-tert-butyl-4-N-[4-[methyl(propan-2-yl)amino]butyl]pyrimidine-4,6-diamine
SMILESCC(C)N(C)CCCCNc1cc(N)nc(C(C)(C)C)n1
InChIInChI=1S/C16H31N5/c1-12(2)21(6)10-8-7-9-18-14-11-13(17)19-15(20-14)16(3,4)5/h11-12H,7-10H2,1-6H3,(H3,17,18,19,20)
InChIKeyNUTRTLMLOKZZCM-UHFFFAOYSA-N
MW293.46 g/mol
LogP2.89
Rot. Bonds7

About 2-tert-butyl-4-N-[4-[methyl(propan-2-yl)amino]butyl]pyrimidine-4,6-diamine

2-tert-butyl-4-N-[4-[methyl(propan-2-yl)amino]butyl]pyrimidine-4,6-diamine (PubChem CID 80967129) has the molecular formula C16H31N5 and a molecular weight of 293.46 g/mol. Its IUPAC name is 2-tert-butyl-4-N-[4-[methyl(propan-2-yl)amino]butyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name2-tert-butyl-4-N-[4-[methyl(propan-2-yl)amino]butyl]pyrimidine-4,6-diamine
PubChem CID80967129
Molecular FormulaC16H31N5
Molecular Weight293.46 g/mol
Exact Mass293.26
IUPAC Name2-tert-butyl-4-N-[4-[methyl(propan-2-yl)amino]butyl]pyrimidine-4,6-diamine
SMILESCC(C)N(C)CCCCNc1cc(N)nc(C(C)(C)C)n1
InChIInChI=1S/C16H31N5/c1-12(2)21(6)10-8-7-9-18-14-11-13(17)19-15(20-14)16(3,4)5/h11-12H,7-10H2,1-6H3,(H3,17,18,19,20)
InChIKeyNUTRTLMLOKZZCM-UHFFFAOYSA-N
XLogP2.89
TPSA67.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.46
LogP ≤ 52.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-4-N-[4-[methyl(propan-2-yl)amino]butyl]pyrimidine-4,6-diamine
CID 80935114
2-tert-butyl-6-N-methyl-4-N-[3-[methyl(propan-2-yl)amino]propyl]pyrimidine-4,6-diamine
CID 106042309
4-N-[2-[methyl(propan-2-yl)amino]ethyl]-2-(trifluoromethyl)pyrimidine-4,6-diamine
CID 106771783
6-N-[4-[methyl(propan-2-yl)amino]butyl]-4-(trifluoromethyl)pyridine-2,6-diamine
CID 102718227
4-N-[4-[methyl(propan-2-yl)amino]butyl]pyrimidine-4,6-diamine
CID 80816494
N-[6-chloro-2-(trifluoromethyl)pyrimidin-4-yl]-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 106767627
2-tert-butyl-4-N-propylpyrimidine-4,6-diamine
CID 80957078
2-[(6-amino-2-tert-butylpyrimidin-4-yl)amino]ethanesulfonamide
CID 80967068
2-tert-butyl-4-N-(3-cyclopentylpropyl)pyrimidine-4,6-diamine
CID 106015132
2-tert-butyl-4-N-[2-(dimethylamino)-2-methylpropyl]pyrimidine-4,6-diamine
CID 80961925
2-tert-butyl-4-N-(2,2-difluoroethyl)pyrimidine-4,6-diamine
CID 115409403
2-[(6-amino-2-tert-butylpyrimidin-4-yl)amino]-N-ethylethanesulfonamide
CID 106343345

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-4-N-[4-[methyl(propan-2-yl)amino]butyl]pyrimidine-4,6-diamine?
The IUPAC name of 2-tert-butyl-4-N-[4-[methyl(propan-2-yl)amino]butyl]pyrimidine-4,6-diamine (CID 80967129) is 2-tert-butyl-4-N-[4-[methyl(propan-2-yl)amino]butyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 2-tert-butyl-4-N-[4-[methyl(propan-2-yl)amino]butyl]pyrimidine-4,6-diamine?
The canonical SMILES for 2-tert-butyl-4-N-[4-[methyl(propan-2-yl)amino]butyl]pyrimidine-4,6-diamine is CC(C)N(C)CCCCNc1cc(N)nc(C(C)(C)C)n1.
What is the InChIKey of 2-tert-butyl-4-N-[4-[methyl(propan-2-yl)amino]butyl]pyrimidine-4,6-diamine?
The InChIKey is NUTRTLMLOKZZCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5/c1-12(2)21(6)10-8-7-9-18-14-11-13(17)19-15(20-14)16(3,4)5/h11-12H,7-10H2,1-6H3,(H3,17,18,19,20).
What are the key properties of 2-tert-butyl-4-N-[4-[methyl(propan-2-yl)amino]butyl]pyrimidine-4,6-diamine?
2-tert-butyl-4-N-[4-[methyl(propan-2-yl)amino]butyl]pyrimidine-4,6-diamine has a molecular weight of 293.46 g/mol, XLogP of 2.89, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-4-N-[4-[methyl(propan-2-yl)amino]butyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 80967129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).