4-(cyclopropylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one

C16H22N4O3 — CID 131652382

IUPAC4-(cyclopropylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
SMILESO=C1COC2(COCCN(c3ncccn3)C2)CN1CC1CC1
InChIInChI=1S/C16H22N4O3/c21-14-9-23-16(11-20(14)8-13-2-3-13)10-19(6-7-22-12-16)15-17-4-1-5-18-15/h1,4-5,13H,2-3,6-12H2
InChIKeyIPXKXPLVRZOHQV-UHFFFAOYSA-N
MW318.38 g/mol
LogP0.32
Rot. Bonds3

About 4-(cyclopropylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one

4-(cyclopropylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one (PubChem CID 131652382) has the molecular formula C16H22N4O3 and a molecular weight of 318.38 g/mol. Its IUPAC name is 4-(cyclopropylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one.

Molecular Properties

Compound Name4-(cyclopropylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
PubChem CID131652382
Molecular FormulaC16H22N4O3
Molecular Weight318.38 g/mol
Exact Mass318.17
IUPAC Name4-(cyclopropylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one
SMILESO=C1COC2(COCCN(c3ncccn3)C2)CN1CC1CC1
InChIInChI=1S/C16H22N4O3/c21-14-9-23-16(11-20(14)8-13-2-3-13)10-19(6-7-22-12-16)15-17-4-1-5-18-15/h1,4-5,13H,2-3,6-12H2
InChIKeyIPXKXPLVRZOHQV-UHFFFAOYSA-N
XLogP0.32
TPSA67.79 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.38
LogP ≤ 50.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
The IUPAC name of 4-(cyclopropylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one (CID 131652382) is 4-(cyclopropylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one.
What is the SMILES notation for 4-(cyclopropylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
The canonical SMILES for 4-(cyclopropylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one is O=C1COC2(COCCN(c3ncccn3)C2)CN1CC1CC1.
What is the InChIKey of 4-(cyclopropylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
The InChIKey is IPXKXPLVRZOHQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O3/c21-14-9-23-16(11-20(14)8-13-2-3-13)10-19(6-7-22-12-16)15-17-4-1-5-18-15/h1,4-5,13H,2-3,6-12H2.
What are the key properties of 4-(cyclopropylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one?
4-(cyclopropylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one has a molecular weight of 318.38 g/mol, XLogP of 0.32, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylmethyl)-8-pyrimidin-2-yl-1,11-dioxa-4,8-diazaspiro[5.6]dodecan-3-one is sourced from PubChem (CID 131652382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).