5-amino-2-[2-[[4-methyl-5-(piperidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one

C18H27N5OS2 — CID 21292012

IUPAC5-amino-2-[2-[[4-methyl-5-(piperidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
SMILESCc1cc(CSCCNc2ncc(N)c(=O)[nH]2)sc1CN1CCCCC1
InChIInChI=1S/C18H27N5OS2/c1-13-9-14(26-16(13)11-23-6-3-2-4-7-23)12-25-8-5-20-18-21-10-15(19)17(24)22-18/h9-10H,2-8,11-12,19H2,1H3,(H2,20,21,22,24)
InChIKeyMZEIAFJCVKLRLN-UHFFFAOYSA-N
MW393.58 g/mol
LogP3.05
Rot. Bonds8

About 5-amino-2-[2-[[4-methyl-5-(piperidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one

5-amino-2-[2-[[4-methyl-5-(piperidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one (PubChem CID 21292012) has the molecular formula C18H27N5OS2 and a molecular weight of 393.58 g/mol. Its IUPAC name is 5-amino-2-[2-[[4-methyl-5-(piperidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-2-[2-[[4-methyl-5-(piperidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
PubChem CID21292012
Molecular FormulaC18H27N5OS2
Molecular Weight393.58 g/mol
Exact Mass393.17
IUPAC Name5-amino-2-[2-[[4-methyl-5-(piperidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one
SMILESCc1cc(CSCCNc2ncc(N)c(=O)[nH]2)sc1CN1CCCCC1
InChIInChI=1S/C18H27N5OS2/c1-13-9-14(26-16(13)11-23-6-3-2-4-7-23)12-25-8-5-20-18-21-10-15(19)17(24)22-18/h9-10H,2-8,11-12,19H2,1H3,(H2,20,21,22,24)
InChIKeyMZEIAFJCVKLRLN-UHFFFAOYSA-N
XLogP3.05
TPSA87.04 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.58
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-2-[2-[[4-methyl-5-(piperidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-2-[2-[[4-methyl-5-(piperidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one (CID 21292012) is 5-amino-2-[2-[[4-methyl-5-(piperidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-2-[2-[[4-methyl-5-(piperidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-2-[2-[[4-methyl-5-(piperidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one is Cc1cc(CSCCNc2ncc(N)c(=O)[nH]2)sc1CN1CCCCC1.
What is the InChIKey of 5-amino-2-[2-[[4-methyl-5-(piperidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
The InChIKey is MZEIAFJCVKLRLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N5OS2/c1-13-9-14(26-16(13)11-23-6-3-2-4-7-23)12-25-8-5-20-18-21-10-15(19)17(24)22-18/h9-10H,2-8,11-12,19H2,1H3,(H2,20,21,22,24).
What are the key properties of 5-amino-2-[2-[[4-methyl-5-(piperidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one?
5-amino-2-[2-[[4-methyl-5-(piperidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one has a molecular weight of 393.58 g/mol, XLogP of 3.05, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-2-[2-[[4-methyl-5-(piperidin-1-ylmethyl)thiophen-2-yl]methylsulfanyl]ethylamino]-1H-pyrimidin-6-one is sourced from PubChem (CID 21292012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).