2-[2-[[(4S)-1,9-dioxaspiro[5.5]undecan-4-yl]amino]ethylamino]-4-methyl-1H-pyrimidin-6-one

C16H26N4O3 — CID 136808426

IUPAC2-[2-[[(4S)-1,9-dioxaspiro[5.5]undecan-4-yl]amino]ethylamino]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(NCCN[C@H]2CCOC3(CCOCC3)C2)n1
InChIInChI=1S/C16H26N4O3/c1-12-10-14(21)20-15(19-12)18-6-5-17-13-2-7-23-16(11-13)3-8-22-9-4-16/h10,13,17H,2-9,11H2,1H3,(H2,18,19,20,21)/t13-/m0/s1
InChIKeyDQDCIGPERRJPBC-ZDUSSCGKSA-N
MW322.41 g/mol
LogP0.81
Rot. Bonds5

About 2-[2-[[(4S)-1,9-dioxaspiro[5.5]undecan-4-yl]amino]ethylamino]-4-methyl-1H-pyrimidin-6-one

2-[2-[[(4S)-1,9-dioxaspiro[5.5]undecan-4-yl]amino]ethylamino]-4-methyl-1H-pyrimidin-6-one (PubChem CID 136808426) has the molecular formula C16H26N4O3 and a molecular weight of 322.41 g/mol. Its IUPAC name is 2-[2-[[(4S)-1,9-dioxaspiro[5.5]undecan-4-yl]amino]ethylamino]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-[[(4S)-1,9-dioxaspiro[5.5]undecan-4-yl]amino]ethylamino]-4-methyl-1H-pyrimidin-6-one
PubChem CID136808426
Molecular FormulaC16H26N4O3
Molecular Weight322.41 g/mol
Exact Mass322.20
IUPAC Name2-[2-[[(4S)-1,9-dioxaspiro[5.5]undecan-4-yl]amino]ethylamino]-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(NCCN[C@H]2CCOC3(CCOCC3)C2)n1
InChIInChI=1S/C16H26N4O3/c1-12-10-14(21)20-15(19-12)18-6-5-17-13-2-7-23-16(11-13)3-8-22-9-4-16/h10,13,17H,2-9,11H2,1H3,(H2,18,19,20,21)/t13-/m0/s1
InChIKeyDQDCIGPERRJPBC-ZDUSSCGKSA-N
XLogP0.81
TPSA88.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.41
LogP ≤ 50.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-{[2-(1,9-dioxaspiro[5.5]undec-4-ylamino)ethyl]amino}-6-methylpyrimidin-4(3H)-one
CID 136239108
6-[(1,9-Dioxaspiro[5.5]undec-4-ylamino)methyl]-2-methylpyrimidin-4-ol
CID 136254132
4-[[[(4R)-1,9-dioxaspiro[5.5]undecan-4-yl]amino]methyl]-2-methyl-1H-pyrimidin-6-one
CID 136706718
4-[[[(4S)-1,9-dioxaspiro[5.5]undecan-4-yl]amino]methyl]-2-methyl-1H-pyrimidin-6-one
CID 136706719
2-[2-[[(4R)-1,9-dioxaspiro[5.5]undecan-4-yl]amino]ethylamino]-4-methyl-1H-pyrimidin-6-one
CID 136808425

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[(4S)-1,9-dioxaspiro[5.5]undecan-4-yl]amino]ethylamino]-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-[[(4S)-1,9-dioxaspiro[5.5]undecan-4-yl]amino]ethylamino]-4-methyl-1H-pyrimidin-6-one (CID 136808426) is 2-[2-[[(4S)-1,9-dioxaspiro[5.5]undecan-4-yl]amino]ethylamino]-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-[[(4S)-1,9-dioxaspiro[5.5]undecan-4-yl]amino]ethylamino]-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-[[(4S)-1,9-dioxaspiro[5.5]undecan-4-yl]amino]ethylamino]-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(NCCN[C@H]2CCOC3(CCOCC3)C2)n1.
What is the InChIKey of 2-[2-[[(4S)-1,9-dioxaspiro[5.5]undecan-4-yl]amino]ethylamino]-4-methyl-1H-pyrimidin-6-one?
The InChIKey is DQDCIGPERRJPBC-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H26N4O3/c1-12-10-14(21)20-15(19-12)18-6-5-17-13-2-7-23-16(11-13)3-8-22-9-4-16/h10,13,17H,2-9,11H2,1H3,(H2,18,19,20,21)/t13-/m0/s1.
What are the key properties of 2-[2-[[(4S)-1,9-dioxaspiro[5.5]undecan-4-yl]amino]ethylamino]-4-methyl-1H-pyrimidin-6-one?
2-[2-[[(4S)-1,9-dioxaspiro[5.5]undecan-4-yl]amino]ethylamino]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 322.41 g/mol, XLogP of 0.81, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[(4S)-1,9-dioxaspiro[5.5]undecan-4-yl]amino]ethylamino]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136808426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).