2-amino-4-(butylamino)-6-methylpyrimidine-5-thiol

C9H16N4S — CID 134572760

IUPAC2-amino-4-(butylamino)-6-methylpyrimidine-5-thiol
SMILESCCCCNc1nc(N)nc(C)c1S
InChIInChI=1S/C9H16N4S/c1-3-4-5-11-8-7(14)6(2)12-9(10)13-8/h14H,3-5H2,1-2H3,(H3,10,11,12,13)
InChIKeyNMOJNQGVEPZZKP-UHFFFAOYSA-N
MW212.32 g/mol
LogP1.87
Rot. Bonds4

About 2-amino-4-(butylamino)-6-methylpyrimidine-5-thiol

2-amino-4-(butylamino)-6-methylpyrimidine-5-thiol (PubChem CID 134572760) has the molecular formula C9H16N4S and a molecular weight of 212.32 g/mol. Its IUPAC name is 2-amino-4-(butylamino)-6-methylpyrimidine-5-thiol.

Molecular Properties

Compound Name2-amino-4-(butylamino)-6-methylpyrimidine-5-thiol
PubChem CID134572760
Molecular FormulaC9H16N4S
Molecular Weight212.32 g/mol
Exact Mass212.11
IUPAC Name2-amino-4-(butylamino)-6-methylpyrimidine-5-thiol
SMILESCCCCNc1nc(N)nc(C)c1S
InChIInChI=1S/C9H16N4S/c1-3-4-5-11-8-7(14)6(2)12-9(10)13-8/h14H,3-5H2,1-2H3,(H3,10,11,12,13)
InChIKeyNMOJNQGVEPZZKP-UHFFFAOYSA-N
XLogP1.87
TPSA63.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.32
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-N-butyl-5,6-dimethylpyrimidine-2,4-diamine
CID 135271001
4-N,5-dibutyl-6-methylpyrimidine-2,4-diamine
CID 135271003
4-N-butyl-6-methyl-5-pent-1-ynylpyrimidine-2,4-diamine
CID 135271020
4-N-hexyl-6-methyl-5-nitropyrimidine-2,4-diamine
CID 114044764
3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propanenitrile
CID 22313246
2-N-butyl-1,3,5-triazine-2,4,6-triamine;pentane
CID 142941534
4-N-butyl-2-ethyl-5-methylpyrimidine-4,6-diamine
CID 80980996
4-N-butyl-6-methyl-5-(1,1,1-trifluorobut-3-en-2-ylideneamino)pyrimidine-2,4-diamine
CID 155198950
4-N-butyl-5-(3-indol-1-ylpropyl)-6-methylpyrimidine-2,4-diamine
CID 135271030
2-[3-[2-amino-4-(butylamino)-6-methylpyrimidin-5-yl]propyl]isoindole-1,3-dione
CID 135260424
4-N-ethyl-5,6-dimethylpyrimidine-2,4-diamine
CID 137384091
4-N-hexyl-2,5-dimethylpyrimidine-4,6-diamine
CID 80836327

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(butylamino)-6-methylpyrimidine-5-thiol?
The IUPAC name of 2-amino-4-(butylamino)-6-methylpyrimidine-5-thiol (CID 134572760) is 2-amino-4-(butylamino)-6-methylpyrimidine-5-thiol.
What is the SMILES notation for 2-amino-4-(butylamino)-6-methylpyrimidine-5-thiol?
The canonical SMILES for 2-amino-4-(butylamino)-6-methylpyrimidine-5-thiol is CCCCNc1nc(N)nc(C)c1S.
What is the InChIKey of 2-amino-4-(butylamino)-6-methylpyrimidine-5-thiol?
The InChIKey is NMOJNQGVEPZZKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N4S/c1-3-4-5-11-8-7(14)6(2)12-9(10)13-8/h14H,3-5H2,1-2H3,(H3,10,11,12,13).
What are the key properties of 2-amino-4-(butylamino)-6-methylpyrimidine-5-thiol?
2-amino-4-(butylamino)-6-methylpyrimidine-5-thiol has a molecular weight of 212.32 g/mol, XLogP of 1.87, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(butylamino)-6-methylpyrimidine-5-thiol is sourced from PubChem (CID 134572760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).