4-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]but-3-ynylcarbamic acid

C15H23N5O2 — CID 91487531

IUPAC4-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]but-3-ynylcarbamic acid
SMILESCCCCCNc1nc(N)nc(C)c1C#CCCNC(=O)O
InChIInChI=1S/C15H23N5O2/c1-3-4-6-9-17-13-12(11(2)19-14(16)20-13)8-5-7-10-18-15(21)22/h18H,3-4,6-7,9-10H2,1-2H3,(H,21,22)(H3,16,17,19,20)
InChIKeyYYELSUXIZJBJKC-UHFFFAOYSA-N
MW305.38 g/mol
LogP1.98
Rot. Bonds7

About 4-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]but-3-ynylcarbamic acid

4-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]but-3-ynylcarbamic acid (PubChem CID 91487531) has the molecular formula C15H23N5O2 and a molecular weight of 305.38 g/mol. Its IUPAC name is 4-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]but-3-ynylcarbamic acid.

Molecular Properties

Compound Name4-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]but-3-ynylcarbamic acid
PubChem CID91487531
Molecular FormulaC15H23N5O2
Molecular Weight305.38 g/mol
Exact Mass305.19
IUPAC Name4-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]but-3-ynylcarbamic acid
SMILESCCCCCNc1nc(N)nc(C)c1C#CCCNC(=O)O
InChIInChI=1S/C15H23N5O2/c1-3-4-6-9-17-13-12(11(2)19-14(16)20-13)8-5-7-10-18-15(21)22/h18H,3-4,6-7,9-10H2,1-2H3,(H,21,22)(H3,16,17,19,20)
InChIKeyYYELSUXIZJBJKC-UHFFFAOYSA-N
XLogP1.98
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 51.98
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-N-butyl-6-methyl-5-(3-piperidin-1-ylprop-1-ynyl)pyrimidine-2,4-diamine
CID 135271013
4-N-butyl-6-methyl-5-pent-1-ynylpyrimidine-2,4-diamine
CID 135271020
4-N-butyl-5-ethynyl-6-methylpyrimidine-2,4-diamine
CID 135271027
Ethyl 4-{[2-(dimethylamino)-5,6-dimethylpyrimidin-4-YL]amino}piperidine-1-carboxylate
CID 50971536
4-[2-[4-Amino-6-methyl-2-(trifluoromethyl)pyrimidin-5-yl]ethynyl]piperidine-1-carboxylic acid
CID 134364193
N-[2-[[2-(dimethylamino)-5,6-dimethylpyrimidin-4-yl]amino]ethyl]acetamide;2,2,2-trifluoroacetic acid
CID 154888610
N-(2-Amino-5,6-dimethylpyrimidine-4-yl)-N-pentylamine
CID 22313256
[4-[[4-(Dimethylamino)-5,6-dimethylpyrimidin-2-yl]amino]cyclohexyl]carbamic acid
CID 23027177
2-[1-[4-(Dimethylamino)-6-methylpyrimidin-2-yl]piperidin-4-yl]ethylcarbamic acid
CID 67136144
2-[1-(2-Amino-6-methylpyrimidin-4-yl)piperidin-4-yl]ethylcarbamic acid
CID 67136227
[1-(2-Amino-6-methylpyrimidin-4-yl)piperidin-4-yl]methylcarbamic acid
CID 67137018
3-[2-Amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]propylcarbamic acid
CID 68413455

Frequently Asked Questions

What is the IUPAC name of 4-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]but-3-ynylcarbamic acid?
The IUPAC name of 4-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]but-3-ynylcarbamic acid (CID 91487531) is 4-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]but-3-ynylcarbamic acid.
What is the SMILES notation for 4-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]but-3-ynylcarbamic acid?
The canonical SMILES for 4-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]but-3-ynylcarbamic acid is CCCCCNc1nc(N)nc(C)c1C#CCCNC(=O)O.
What is the InChIKey of 4-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]but-3-ynylcarbamic acid?
The InChIKey is YYELSUXIZJBJKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O2/c1-3-4-6-9-17-13-12(11(2)19-14(16)20-13)8-5-7-10-18-15(21)22/h18H,3-4,6-7,9-10H2,1-2H3,(H,21,22)(H3,16,17,19,20).
What are the key properties of 4-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]but-3-ynylcarbamic acid?
4-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]but-3-ynylcarbamic acid has a molecular weight of 305.38 g/mol, XLogP of 1.98, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]but-3-ynylcarbamic acid is sourced from PubChem (CID 91487531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).