4-N-methyl-2-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]methyl]pyrimidine-4,6-diamine

C17H27N7O — CID 91186895

IUPAC4-N-methyl-2-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]methyl]pyrimidine-4,6-diamine
SMILESCNc1cc(N)nc(CC2CCN(Cc3nc(C(C)C)no3)CC2)n1
InChIInChI=1S/C17H27N7O/c1-11(2)17-22-16(25-23-17)10-24-6-4-12(5-7-24)8-15-20-13(18)9-14(19-3)21-15/h9,11-12H,4-8,10H2,1-3H3,(H3,18,19,20,21)
InChIKeyPXNUFVXAYKYWEC-UHFFFAOYSA-N
MW345.45 g/mol
LogP2.06
Rot. Bonds6

About 4-N-methyl-2-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]methyl]pyrimidine-4,6-diamine

4-N-methyl-2-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]methyl]pyrimidine-4,6-diamine (PubChem CID 91186895) has the molecular formula C17H27N7O and a molecular weight of 345.45 g/mol. Its IUPAC name is 4-N-methyl-2-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]methyl]pyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-methyl-2-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]methyl]pyrimidine-4,6-diamine
PubChem CID91186895
Molecular FormulaC17H27N7O
Molecular Weight345.45 g/mol
Exact Mass345.23
IUPAC Name4-N-methyl-2-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]methyl]pyrimidine-4,6-diamine
SMILESCNc1cc(N)nc(CC2CCN(Cc3nc(C(C)C)no3)CC2)n1
InChIInChI=1S/C17H27N7O/c1-11(2)17-22-16(25-23-17)10-24-6-4-12(5-7-24)8-15-20-13(18)9-14(19-3)21-15/h9,11-12H,4-8,10H2,1-3H3,(H3,18,19,20,21)
InChIKeyPXNUFVXAYKYWEC-UHFFFAOYSA-N
XLogP2.06
TPSA105.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.45
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-N-methyl-2-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]methyl]pyrimidine-4,6-diamine?
The IUPAC name of 4-N-methyl-2-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]methyl]pyrimidine-4,6-diamine (CID 91186895) is 4-N-methyl-2-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]methyl]pyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-methyl-2-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]methyl]pyrimidine-4,6-diamine?
The canonical SMILES for 4-N-methyl-2-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]methyl]pyrimidine-4,6-diamine is CNc1cc(N)nc(CC2CCN(Cc3nc(C(C)C)no3)CC2)n1.
What is the InChIKey of 4-N-methyl-2-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]methyl]pyrimidine-4,6-diamine?
The InChIKey is PXNUFVXAYKYWEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N7O/c1-11(2)17-22-16(25-23-17)10-24-6-4-12(5-7-24)8-15-20-13(18)9-14(19-3)21-15/h9,11-12H,4-8,10H2,1-3H3,(H3,18,19,20,21).
What are the key properties of 4-N-methyl-2-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]methyl]pyrimidine-4,6-diamine?
4-N-methyl-2-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]methyl]pyrimidine-4,6-diamine has a molecular weight of 345.45 g/mol, XLogP of 2.06, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-methyl-2-[[1-[(3-propan-2-yl-1,2,4-oxadiazol-5-yl)methyl]piperidin-4-yl]methyl]pyrimidine-4,6-diamine is sourced from PubChem (CID 91186895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).