tert-butyl N-(4-methyl-2-pyrimidin-5-ylpyrimidin-5-yl)carbamate;4-methyl-2-pyrimidin-5-ylpyrimidin-5-amine

C23H26N10O2 — CID 157145685

IUPACtert-butyl N-(4-methyl-2-pyrimidin-5-ylpyrimidin-5-yl)carbamate;4-methyl-2-pyrimidin-5-ylpyrimidin-5-amine
SMILESCc1nc(-c2cncnc2)ncc1N.Cc1nc(-c2cncnc2)ncc1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H17N5O2.C9H9N5/c1-9-11(19-13(20)21-14(2,3)4)7-17-12(18-9)10-5-15-8-16-6-10;1-6-8(10)4-13-9(14-6)7-2-11-5-12-3-7/h5-8H,1-4H3,(H,19,20);2-5H,10H2,1H3
InChIKeyAKRFZOFMUUDPGN-UHFFFAOYSA-N
MW474.53 g/mol
LogP3.41
Rot. Bonds3

About tert-butyl N-(4-methyl-2-pyrimidin-5-ylpyrimidin-5-yl)carbamate;4-methyl-2-pyrimidin-5-ylpyrimidin-5-amine

tert-butyl N-(4-methyl-2-pyrimidin-5-ylpyrimidin-5-yl)carbamate;4-methyl-2-pyrimidin-5-ylpyrimidin-5-amine (PubChem CID 157145685) has the molecular formula C23H26N10O2 and a molecular weight of 474.53 g/mol. Its IUPAC name is tert-butyl N-(4-methyl-2-pyrimidin-5-ylpyrimidin-5-yl)carbamate;4-methyl-2-pyrimidin-5-ylpyrimidin-5-amine.

Molecular Properties

Compound Nametert-butyl N-(4-methyl-2-pyrimidin-5-ylpyrimidin-5-yl)carbamate;4-methyl-2-pyrimidin-5-ylpyrimidin-5-amine
PubChem CID157145685
Molecular FormulaC23H26N10O2
Molecular Weight474.53 g/mol
Exact Mass474.22
IUPAC Nametert-butyl N-(4-methyl-2-pyrimidin-5-ylpyrimidin-5-yl)carbamate;4-methyl-2-pyrimidin-5-ylpyrimidin-5-amine
SMILESCc1nc(-c2cncnc2)ncc1N.Cc1nc(-c2cncnc2)ncc1NC(=O)OC(C)(C)C
InChIInChI=1S/C14H17N5O2.C9H9N5/c1-9-11(19-13(20)21-14(2,3)4)7-17-12(18-9)10-5-15-8-16-6-10;1-6-8(10)4-13-9(14-6)7-2-11-5-12-3-7/h5-8H,1-4H3,(H,19,20);2-5H,10H2,1H3
InChIKeyAKRFZOFMUUDPGN-UHFFFAOYSA-N
XLogP3.41
TPSA167.47 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.53
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-(4-methyl-2-pyrimidin-5-ylpyrimidin-5-yl)carbamate;4-methyl-2-pyrimidin-5-ylpyrimidin-5-amine?
The IUPAC name of tert-butyl N-(4-methyl-2-pyrimidin-5-ylpyrimidin-5-yl)carbamate;4-methyl-2-pyrimidin-5-ylpyrimidin-5-amine (CID 157145685) is tert-butyl N-(4-methyl-2-pyrimidin-5-ylpyrimidin-5-yl)carbamate;4-methyl-2-pyrimidin-5-ylpyrimidin-5-amine.
What is the SMILES notation for tert-butyl N-(4-methyl-2-pyrimidin-5-ylpyrimidin-5-yl)carbamate;4-methyl-2-pyrimidin-5-ylpyrimidin-5-amine?
The canonical SMILES for tert-butyl N-(4-methyl-2-pyrimidin-5-ylpyrimidin-5-yl)carbamate;4-methyl-2-pyrimidin-5-ylpyrimidin-5-amine is Cc1nc(-c2cncnc2)ncc1N.Cc1nc(-c2cncnc2)ncc1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-(4-methyl-2-pyrimidin-5-ylpyrimidin-5-yl)carbamate;4-methyl-2-pyrimidin-5-ylpyrimidin-5-amine?
The InChIKey is AKRFZOFMUUDPGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5O2.C9H9N5/c1-9-11(19-13(20)21-14(2,3)4)7-17-12(18-9)10-5-15-8-16-6-10;1-6-8(10)4-13-9(14-6)7-2-11-5-12-3-7/h5-8H,1-4H3,(H,19,20);2-5H,10H2,1H3.
What are the key properties of tert-butyl N-(4-methyl-2-pyrimidin-5-ylpyrimidin-5-yl)carbamate;4-methyl-2-pyrimidin-5-ylpyrimidin-5-amine?
tert-butyl N-(4-methyl-2-pyrimidin-5-ylpyrimidin-5-yl)carbamate;4-methyl-2-pyrimidin-5-ylpyrimidin-5-amine has a molecular weight of 474.53 g/mol, XLogP of 3.41, 3 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-(4-methyl-2-pyrimidin-5-ylpyrimidin-5-yl)carbamate;4-methyl-2-pyrimidin-5-ylpyrimidin-5-amine is sourced from PubChem (CID 157145685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).