4-[3-(methylamino)azetidin-1-yl]-6-(2-methylpropoxymethyl)pyrimidin-2-amine;4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-(propan-2-yloxymethyl)pyrimidin-2-amine

C26H46N10O2 — CID 162252566

IUPAC4-[3-(methylamino)azetidin-1-yl]-6-(2-methylpropoxymethyl)pyrimidin-2-amine;4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-(propan-2-yloxymethyl)pyrimidin-2-amine
SMILESCNC1CN(c2cc(COCC(C)C)nc(N)n2)C1.CN[C@@H]1CCN(c2cc(COC(C)C)nc(N)n2)C1
InChIInChI=1S/2C13H23N5O/c1-9(2)7-19-8-10-4-12(17-13(14)16-10)18-5-11(6-18)15-3;1-9(2)19-8-11-6-12(17-13(14)16-11)18-5-4-10(7-18)15-3/h4,9,11,15H,5-8H2,1-3H3,(H2,14,16,17);6,9-10,15H,4-5,7-8H2,1-3H3,(H2,14,16,17)/t;10-/m.1/s1
InChIKeyZYEGSNBONFLIMT-RLGBJRSSSA-N
MW530.72 g/mol
LogP1.42
Rot. Bonds11

About 4-[3-(methylamino)azetidin-1-yl]-6-(2-methylpropoxymethyl)pyrimidin-2-amine;4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-(propan-2-yloxymethyl)pyrimidin-2-amine

4-[3-(methylamino)azetidin-1-yl]-6-(2-methylpropoxymethyl)pyrimidin-2-amine;4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-(propan-2-yloxymethyl)pyrimidin-2-amine (PubChem CID 162252566) has the molecular formula C26H46N10O2 and a molecular weight of 530.72 g/mol. Its IUPAC name is 4-[3-(methylamino)azetidin-1-yl]-6-(2-methylpropoxymethyl)pyrimidin-2-amine;4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-(propan-2-yloxymethyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-[3-(methylamino)azetidin-1-yl]-6-(2-methylpropoxymethyl)pyrimidin-2-amine;4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-(propan-2-yloxymethyl)pyrimidin-2-amine
PubChem CID162252566
Molecular FormulaC26H46N10O2
Molecular Weight530.72 g/mol
Exact Mass530.38
IUPAC Name4-[3-(methylamino)azetidin-1-yl]-6-(2-methylpropoxymethyl)pyrimidin-2-amine;4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-(propan-2-yloxymethyl)pyrimidin-2-amine
SMILESCNC1CN(c2cc(COCC(C)C)nc(N)n2)C1.CN[C@@H]1CCN(c2cc(COC(C)C)nc(N)n2)C1
InChIInChI=1S/2C13H23N5O/c1-9(2)7-19-8-10-4-12(17-13(14)16-10)18-5-11(6-18)15-3;1-9(2)19-8-11-6-12(17-13(14)16-11)18-5-4-10(7-18)15-3/h4,9,11,15H,5-8H2,1-3H3,(H2,14,16,17);6,9-10,15H,4-5,7-8H2,1-3H3,(H2,14,16,17)/t;10-/m.1/s1
InChIKeyZYEGSNBONFLIMT-RLGBJRSSSA-N
XLogP1.42
TPSA152.60 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.72
LogP ≤ 51.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze 4-[3-(methylamino)azetidin-1-yl]-6-(2-methylpropoxymethyl)pyrimidin-2-amine;4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-(propan-2-yloxymethyl)pyrimidin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[3-(methylamino)azetidin-1-yl]-6-(2-methylpropoxymethyl)pyrimidin-2-amine;4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-(propan-2-yloxymethyl)pyrimidin-2-amine?
The IUPAC name of 4-[3-(methylamino)azetidin-1-yl]-6-(2-methylpropoxymethyl)pyrimidin-2-amine;4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-(propan-2-yloxymethyl)pyrimidin-2-amine (CID 162252566) is 4-[3-(methylamino)azetidin-1-yl]-6-(2-methylpropoxymethyl)pyrimidin-2-amine;4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-(propan-2-yloxymethyl)pyrimidin-2-amine.
What is the SMILES notation for 4-[3-(methylamino)azetidin-1-yl]-6-(2-methylpropoxymethyl)pyrimidin-2-amine;4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-(propan-2-yloxymethyl)pyrimidin-2-amine?
The canonical SMILES for 4-[3-(methylamino)azetidin-1-yl]-6-(2-methylpropoxymethyl)pyrimidin-2-amine;4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-(propan-2-yloxymethyl)pyrimidin-2-amine is CNC1CN(c2cc(COCC(C)C)nc(N)n2)C1.CN[C@@H]1CCN(c2cc(COC(C)C)nc(N)n2)C1.
What is the InChIKey of 4-[3-(methylamino)azetidin-1-yl]-6-(2-methylpropoxymethyl)pyrimidin-2-amine;4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-(propan-2-yloxymethyl)pyrimidin-2-amine?
The InChIKey is ZYEGSNBONFLIMT-RLGBJRSSSA-N. The full InChI is InChI=1S/2C13H23N5O/c1-9(2)7-19-8-10-4-12(17-13(14)16-10)18-5-11(6-18)15-3;1-9(2)19-8-11-6-12(17-13(14)16-11)18-5-4-10(7-18)15-3/h4,9,11,15H,5-8H2,1-3H3,(H2,14,16,17);6,9-10,15H,4-5,7-8H2,1-3H3,(H2,14,16,17)/t;10-/m.1/s1.
What are the key properties of 4-[3-(methylamino)azetidin-1-yl]-6-(2-methylpropoxymethyl)pyrimidin-2-amine;4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-(propan-2-yloxymethyl)pyrimidin-2-amine?
4-[3-(methylamino)azetidin-1-yl]-6-(2-methylpropoxymethyl)pyrimidin-2-amine;4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-(propan-2-yloxymethyl)pyrimidin-2-amine has a molecular weight of 530.72 g/mol, XLogP of 1.42, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(methylamino)azetidin-1-yl]-6-(2-methylpropoxymethyl)pyrimidin-2-amine;4-[(3R)-3-(methylamino)pyrrolidin-1-yl]-6-(propan-2-yloxymethyl)pyrimidin-2-amine is sourced from PubChem (CID 162252566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).