2-(cyclobutylamino)-4,8-dimethyl-5,7-dihydropteridin-6-one;1-(4,4-difluorocyclohexyl)-1-methylurea;propane

C23H39F2N7O2 — CID 153355432

IUPAC2-(cyclobutylamino)-4,8-dimethyl-5,7-dihydropteridin-6-one;1-(4,4-difluorocyclohexyl)-1-methylurea;propane
SMILESCCC.CN(C(N)=O)C1CCC(F)(F)CC1.Cc1nc(NC2CCC2)nc2c1NC(=O)CN2C
InChIInChI=1S/C12H17N5O.C8H14F2N2O.C3H8/c1-7-10-11(17(2)6-9(18)15-10)16-12(13-7)14-8-4-3-5-8;1-12(7(11)13)6-2-4-8(9,10)5-3-6;1-3-2/h8H,3-6H2,1-2H3,(H,15,18)(H,13,14,16);6H,2-5H2,1H3,(H2,11,13);3H2,1-2H3
InChIKeyWFTXNBKZZLQCSI-UHFFFAOYSA-N
MW483.61 g/mol
LogP4.13
Rot. Bonds3

About 2-(cyclobutylamino)-4,8-dimethyl-5,7-dihydropteridin-6-one;1-(4,4-difluorocyclohexyl)-1-methylurea;propane

2-(cyclobutylamino)-4,8-dimethyl-5,7-dihydropteridin-6-one;1-(4,4-difluorocyclohexyl)-1-methylurea;propane (PubChem CID 153355432) has the molecular formula C23H39F2N7O2 and a molecular weight of 483.61 g/mol. Its IUPAC name is 2-(cyclobutylamino)-4,8-dimethyl-5,7-dihydropteridin-6-one;1-(4,4-difluorocyclohexyl)-1-methylurea;propane.

Molecular Properties

Compound Name2-(cyclobutylamino)-4,8-dimethyl-5,7-dihydropteridin-6-one;1-(4,4-difluorocyclohexyl)-1-methylurea;propane
PubChem CID153355432
Molecular FormulaC23H39F2N7O2
Molecular Weight483.61 g/mol
Exact Mass483.31
IUPAC Name2-(cyclobutylamino)-4,8-dimethyl-5,7-dihydropteridin-6-one;1-(4,4-difluorocyclohexyl)-1-methylurea;propane
SMILESCCC.CN(C(N)=O)C1CCC(F)(F)CC1.Cc1nc(NC2CCC2)nc2c1NC(=O)CN2C
InChIInChI=1S/C12H17N5O.C8H14F2N2O.C3H8/c1-7-10-11(17(2)6-9(18)15-10)16-12(13-7)14-8-4-3-5-8;1-12(7(11)13)6-2-4-8(9,10)5-3-6;1-3-2/h8H,3-6H2,1-2H3,(H,15,18)(H,13,14,16);6H,2-5H2,1H3,(H2,11,13);3H2,1-2H3
InChIKeyWFTXNBKZZLQCSI-UHFFFAOYSA-N
XLogP4.13
TPSA116.48 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.61
LogP ≤ 54.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(cyclobutylamino)-4,8-dimethyl-5,7-dihydropteridin-6-one;1-(4,4-difluorocyclohexyl)-1-methylurea;propane?
The IUPAC name of 2-(cyclobutylamino)-4,8-dimethyl-5,7-dihydropteridin-6-one;1-(4,4-difluorocyclohexyl)-1-methylurea;propane (CID 153355432) is 2-(cyclobutylamino)-4,8-dimethyl-5,7-dihydropteridin-6-one;1-(4,4-difluorocyclohexyl)-1-methylurea;propane.
What is the SMILES notation for 2-(cyclobutylamino)-4,8-dimethyl-5,7-dihydropteridin-6-one;1-(4,4-difluorocyclohexyl)-1-methylurea;propane?
The canonical SMILES for 2-(cyclobutylamino)-4,8-dimethyl-5,7-dihydropteridin-6-one;1-(4,4-difluorocyclohexyl)-1-methylurea;propane is CCC.CN(C(N)=O)C1CCC(F)(F)CC1.Cc1nc(NC2CCC2)nc2c1NC(=O)CN2C.
What is the InChIKey of 2-(cyclobutylamino)-4,8-dimethyl-5,7-dihydropteridin-6-one;1-(4,4-difluorocyclohexyl)-1-methylurea;propane?
The InChIKey is WFTXNBKZZLQCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N5O.C8H14F2N2O.C3H8/c1-7-10-11(17(2)6-9(18)15-10)16-12(13-7)14-8-4-3-5-8;1-12(7(11)13)6-2-4-8(9,10)5-3-6;1-3-2/h8H,3-6H2,1-2H3,(H,15,18)(H,13,14,16);6H,2-5H2,1H3,(H2,11,13);3H2,1-2H3.
What are the key properties of 2-(cyclobutylamino)-4,8-dimethyl-5,7-dihydropteridin-6-one;1-(4,4-difluorocyclohexyl)-1-methylurea;propane?
2-(cyclobutylamino)-4,8-dimethyl-5,7-dihydropteridin-6-one;1-(4,4-difluorocyclohexyl)-1-methylurea;propane has a molecular weight of 483.61 g/mol, XLogP of 4.13, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclobutylamino)-4,8-dimethyl-5,7-dihydropteridin-6-one;1-(4,4-difluorocyclohexyl)-1-methylurea;propane is sourced from PubChem (CID 153355432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).