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

C14H21N5O2 — CID 68959376

IUPAC3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]prop-2-ynylcarbamic acid
SMILESCCCCCNc1nc(N)nc(C)c1C#CCNC(=O)O
InChIInChI=1S/C14H21N5O2/c1-3-4-5-8-16-12-11(7-6-9-17-14(20)21)10(2)18-13(15)19-12/h17H,3-5,8-9H2,1-2H3,(H,20,21)(H3,15,16,18,19)
InChIKeyFPGGKDGTHOERPN-UHFFFAOYSA-N
MW291.36 g/mol
LogP1.59
Rot. Bonds6

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

3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]prop-2-ynylcarbamic acid (PubChem CID 68959376) has the molecular formula C14H21N5O2 and a molecular weight of 291.36 g/mol. Its IUPAC name is 3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]prop-2-ynylcarbamic acid.

Molecular Properties

Compound Name3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]prop-2-ynylcarbamic acid
PubChem CID68959376
Molecular FormulaC14H21N5O2
Molecular Weight291.36 g/mol
Exact Mass291.17
IUPAC Name3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]prop-2-ynylcarbamic acid
SMILESCCCCCNc1nc(N)nc(C)c1C#CCNC(=O)O
InChIInChI=1S/C14H21N5O2/c1-3-4-5-8-16-12-11(7-6-9-17-14(20)21)10(2)18-13(15)19-12/h17H,3-5,8-9H2,1-2H3,(H,20,21)(H3,15,16,18,19)
InChIKeyFPGGKDGTHOERPN-UHFFFAOYSA-N
XLogP1.59
TPSA113.16 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.36
LogP ≤ 51.59
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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Frequently Asked Questions

What is the IUPAC name of 3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]prop-2-ynylcarbamic acid?
The IUPAC name of 3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]prop-2-ynylcarbamic acid (CID 68959376) is 3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]prop-2-ynylcarbamic acid.
What is the SMILES notation for 3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]prop-2-ynylcarbamic acid?
The canonical SMILES for 3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]prop-2-ynylcarbamic acid is CCCCCNc1nc(N)nc(C)c1C#CCNC(=O)O.
What is the InChIKey of 3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]prop-2-ynylcarbamic acid?
The InChIKey is FPGGKDGTHOERPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N5O2/c1-3-4-5-8-16-12-11(7-6-9-17-14(20)21)10(2)18-13(15)19-12/h17H,3-5,8-9H2,1-2H3,(H,20,21)(H3,15,16,18,19).
What are the key properties of 3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]prop-2-ynylcarbamic acid?
3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]prop-2-ynylcarbamic acid has a molecular weight of 291.36 g/mol, XLogP of 1.59, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-amino-4-methyl-6-(pentylamino)pyrimidin-5-yl]prop-2-ynylcarbamic acid is sourced from PubChem (CID 68959376), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).